TY  - DATA
AU  - Penjišević, Jelena 
AU  - Šukalović, Vladimir 
AU  - Dukić-Stefanović, Slađana
AU  - Deuther-Conrad, Winnie
AU  - Andrić, Deana 
AU  - Kostić-Rajačić, Slađana
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/5845
AB  - Serotonin receptors modulate numerous behavioral and neuropsychological processes. Therefore, they are the target for the action of many drugs, such as antipsychotics, antidepressants, antiemetics, migraine remedies, and many others. The 5-HT1A receptors have been involved in the pathogenesis and treatment of anxiety and depression and represent a promising target for new drugs with reduced extrapyramidal side effects. In most antidepressants, a piperazine-based structural motif can be identified as a common moiety. Here we describe the synthesis, pharmacological, and in silico characterization of a novel arylpiperazines series with excellent 5-HT1A affinity. The final compounds, 4a, 8a, and 8b, were selected according to predictions of in silico pharmacokinetics, docking analysis, and molecular dynamics in conjunction with physical properties, and metabolic stability. The accentuated molecules could serve as a lead compound for developing 5-HT1A drug-like molecules for depression treatment.
PB  - Elsevier
T2  - Arabian Journal of Chemistry
T1  - Supplementary material for: Penjišević, J. Z., Šukalović, V. B., Dukic-Stefanovic, S., Deuther-Conrad, W., Andrić, D. B.,& Kostić-Rajačić, S. V.. (2023). Synthesis of novel 5-HT1A arylpiperazine ligands: Binding data and computer-aided analysis of pharmacological potency. in Arabian Journal of Chemistry Elsevier., 16(4), 104636. https://doi.org/10.1016/j.arabjc.2023.104636
VL  - 16
IS  - 4
SP  - 104636
UR  - https://hdl.handle.net/21.15107/rcub_cherry_5845
ER  - 

@misc{
author = "Penjišević, Jelena  and Šukalović, Vladimir  and Dukić-Stefanović, Slađana and Deuther-Conrad, Winnie and Andrić, Deana  and Kostić-Rajačić, Slađana",
abstract = "Serotonin receptors modulate numerous behavioral and neuropsychological processes. Therefore, they are the target for the action of many drugs, such as antipsychotics, antidepressants, antiemetics, migraine remedies, and many others. The 5-HT1A receptors have been involved in the pathogenesis and treatment of anxiety and depression and represent a promising target for new drugs with reduced extrapyramidal side effects. In most antidepressants, a piperazine-based structural motif can be identified as a common moiety. Here we describe the synthesis, pharmacological, and in silico characterization of a novel arylpiperazines series with excellent 5-HT1A affinity. The final compounds, 4a, 8a, and 8b, were selected according to predictions of in silico pharmacokinetics, docking analysis, and molecular dynamics in conjunction with physical properties, and metabolic stability. The accentuated molecules could serve as a lead compound for developing 5-HT1A drug-like molecules for depression treatment.",
publisher = "Elsevier",
journal = "Arabian Journal of Chemistry",
title = "Supplementary material for: Penjišević, J. Z., Šukalović, V. B., Dukic-Stefanovic, S., Deuther-Conrad, W., Andrić, D. B.,& Kostić-Rajačić, S. V.. (2023). Synthesis of novel 5-HT1A arylpiperazine ligands: Binding data and computer-aided analysis of pharmacological potency. in Arabian Journal of Chemistry Elsevier., 16(4), 104636. https://doi.org/10.1016/j.arabjc.2023.104636",
volume = "16",
number = "4",
pages = "104636",
url = "https://hdl.handle.net/21.15107/rcub_cherry_5845"
}

Penjišević, J., Šukalović, V., Dukić-Stefanović, S., Deuther-Conrad, W., Andrić, D.,& Kostić-Rajačić, S..Supplementary material for: Penjišević, J. Z., Šukalović, V. B., Dukic-Stefanovic, S., Deuther-Conrad, W., Andrić, D. B.,& Kostić-Rajačić, S. V.. (2023). Synthesis of novel 5-HT1A arylpiperazine ligands: Binding data and computer-aided analysis of pharmacological potency. in Arabian Journal of Chemistry Elsevier., 16(4), 104636. https://doi.org/10.1016/j.arabjc.2023.104636. in Arabian Journal of Chemistry
Elsevier., 16(4), 104636.
https://hdl.handle.net/21.15107/rcub_cherry_5845

Penjišević J, Šukalović V, Dukić-Stefanović S, Deuther-Conrad W, Andrić D, Kostić-Rajačić S. Supplementary material for: Penjišević, J. Z., Šukalović, V. B., Dukic-Stefanovic, S., Deuther-Conrad, W., Andrić, D. B.,& Kostić-Rajačić, S. V.. (2023). Synthesis of novel 5-HT1A arylpiperazine ligands: Binding data and computer-aided analysis of pharmacological potency. in Arabian Journal of Chemistry Elsevier., 16(4), 104636. https://doi.org/10.1016/j.arabjc.2023.104636. in Arabian Journal of Chemistry.16(4):104636.
https://hdl.handle.net/21.15107/rcub_cherry_5845 .

Penjišević, Jelena , Šukalović, Vladimir , Dukić-Stefanović, Slađana, Deuther-Conrad, Winnie, Andrić, Deana , Kostić-Rajačić, Slađana, "Supplementary material for: Penjišević, J. Z., Šukalović, V. B., Dukic-Stefanovic, S., Deuther-Conrad, W., Andrić, D. B.,& Kostić-Rajačić, S. V.. (2023). Synthesis of novel 5-HT1A arylpiperazine ligands: Binding data and computer-aided analysis of pharmacological potency. in Arabian Journal of Chemistry Elsevier., 16(4), 104636. https://doi.org/10.1016/j.arabjc.2023.104636" in Arabian Journal of Chemistry, 16, no. 4:104636,
https://hdl.handle.net/21.15107/rcub_cherry_5845 .

TY  - DATA
AU  - Aleksić, Jovana
AU  - Stojanović, Milovan
AU  - Bošković, Jakša
AU  - Baranac-Stojanović, Marija
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/5846
AB  - We present the green, highly atom-economical, solid-state silica gel-catalyzed synthesis of polysubstituted 1,4- and 1,2-dihydropyridines (DHPs) from commercially available materials, amines and ethyl propiolate. The DHP skeleton was assembled by heating the reactants and silica gel in a closed vessel. Aliphatic amines provided 1,4-isomers as the main or only DHP products, but the reactions of aromatic amines yielded a mixture of 1,4- and 1,2-isomers. To the best of our knowledge, this is the first example of the formation of a 1,2-DHP structure by the reaction of an amine with propiolic ester. Addition of 1 mass percent of H2SO4 to silica gel shifted the product distribution to 1,4-DHP as the main or the only isomer obtained. Experimental and theoretical analyses led to the identification of two key intermediates en route to DHPs and the explanation of the observed regioisomeric ratios. 1,2-DHPs show blue-cyan fluorescence in MeOH with the quantum yield Φ = 0.10–0.22 relative to quinine sulfate Φ = 0.58 and 1,4-DHPs show blue-violet fluorescence with Φ = 0.09–0.81.
PB  - Royal Society of Chemistry
T2  - Organic & Biomolecular Chemistry
T1  - Supplementary material for: Aleksić, J., Stojanović, M., Bošković, J.,& Baranac-Stojanović, M.. (2023). Solid-state silica gel-catalyzed synthesis of fluorescent polysubstituted 1,4- and 1,2-dihydropyridines. in Organic & Biomolecular Chemistry
Royal Society of Chemistry., 21(6), 1187-1205.
https://doi.org/10.1039/D2OB02119F
VL  - 21
IS  - 6
UR  - https://hdl.handle.net/21.15107/rcub_cherry_5846
ER  - 

@misc{
author = "Aleksić, Jovana and Stojanović, Milovan and Bošković, Jakša and Baranac-Stojanović, Marija",
abstract = "We present the green, highly atom-economical, solid-state silica gel-catalyzed synthesis of polysubstituted 1,4- and 1,2-dihydropyridines (DHPs) from commercially available materials, amines and ethyl propiolate. The DHP skeleton was assembled by heating the reactants and silica gel in a closed vessel. Aliphatic amines provided 1,4-isomers as the main or only DHP products, but the reactions of aromatic amines yielded a mixture of 1,4- and 1,2-isomers. To the best of our knowledge, this is the first example of the formation of a 1,2-DHP structure by the reaction of an amine with propiolic ester. Addition of 1 mass percent of H2SO4 to silica gel shifted the product distribution to 1,4-DHP as the main or the only isomer obtained. Experimental and theoretical analyses led to the identification of two key intermediates en route to DHPs and the explanation of the observed regioisomeric ratios. 1,2-DHPs show blue-cyan fluorescence in MeOH with the quantum yield Φ = 0.10–0.22 relative to quinine sulfate Φ = 0.58 and 1,4-DHPs show blue-violet fluorescence with Φ = 0.09–0.81.",
publisher = "Royal Society of Chemistry",
journal = "Organic & Biomolecular Chemistry",
title = "Supplementary material for: Aleksić, J., Stojanović, M., Bošković, J.,& Baranac-Stojanović, M.. (2023). Solid-state silica gel-catalyzed synthesis of fluorescent polysubstituted 1,4- and 1,2-dihydropyridines. in Organic & Biomolecular Chemistry
Royal Society of Chemistry., 21(6), 1187-1205.
https://doi.org/10.1039/D2OB02119F",
volume = "21",
number = "6",
url = "https://hdl.handle.net/21.15107/rcub_cherry_5846"
}

Aleksić, J., Stojanović, M., Bošković, J.,& Baranac-Stojanović, M..Supplementary material for: Aleksić, J., Stojanović, M., Bošković, J.,& Baranac-Stojanović, M.. (2023). Solid-state silica gel-catalyzed synthesis of fluorescent polysubstituted 1,4- and 1,2-dihydropyridines. in Organic & Biomolecular Chemistry
Royal Society of Chemistry., 21(6), 1187-1205.
https://doi.org/10.1039/D2OB02119F. in Organic & Biomolecular Chemistry
Royal Society of Chemistry., 21(6).
https://hdl.handle.net/21.15107/rcub_cherry_5846

Aleksić J, Stojanović M, Bošković J, Baranac-Stojanović M. Supplementary material for: Aleksić, J., Stojanović, M., Bošković, J.,& Baranac-Stojanović, M.. (2023). Solid-state silica gel-catalyzed synthesis of fluorescent polysubstituted 1,4- and 1,2-dihydropyridines. in Organic & Biomolecular Chemistry
Royal Society of Chemistry., 21(6), 1187-1205.
https://doi.org/10.1039/D2OB02119F. in Organic & Biomolecular Chemistry.21(6).
https://hdl.handle.net/21.15107/rcub_cherry_5846 .

Aleksić, Jovana, Stojanović, Milovan, Bošković, Jakša, Baranac-Stojanović, Marija, "Supplementary material for: Aleksić, J., Stojanović, M., Bošković, J.,& Baranac-Stojanović, M.. (2023). Solid-state silica gel-catalyzed synthesis of fluorescent polysubstituted 1,4- and 1,2-dihydropyridines. in Organic & Biomolecular Chemistry
Royal Society of Chemistry., 21(6), 1187-1205.
https://doi.org/10.1039/D2OB02119F" in Organic & Biomolecular Chemistry, 21, no. 6,
https://hdl.handle.net/21.15107/rcub_cherry_5846 .

TY  - CONF
AU  - Veljković, Dušan
AU  - Đunović, Aleksandra
PY  - 2023-11-04
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6295
AB  - It is known that positive potentials above the central regions of molecular surfaces are
indicators of the sensitivity towards detonation of molecules.[1] The higher the value is,
the more sensitive the molecule is considered to be. The presence of halogens in the
molecule significantly affects the charge distribution, and thus the sensitivity. However,
the exact influence depends on the type of halogen due to their different strength of
electron-withdrawing effect.[2]
In this work, electrostatic potential maps were calculated for the optimized geometries
of 1-halo-2,4,6-trinitrobenzene, 1,3-dihalo-2,4,6-trinitrobenzene and 1,3,5-trihalo-2,4,6
-trinitrobenzene. The geometry optimizations were obtained using the PBEPBE/6-
311G** level of theory in the Gaussian program. Calculations were made with and
without the inclusion of GD3BJ dispersion. The wfn files used in the WFA-SAS program
to obtain electrostatic potential maps for the mentioned molecules were obtained using
the same combination of method and basis set.
The results showed that within groups of molecules containing the same number of
halogen substituents, the value of the positive potential above the central region of the
molecule is the highest in cases where the substituent is fluorine. There is a decrease in
value as the substituents change in the direction from fluorine to iodine, with the largest
decrease being recorded in the case of 1,3,5-trihalo-2,4,6-trinitrobenzene. The obtained
results are in accordance with the strength of electron-withdrawing effect of the halogen
elements. There is also a noticeable trend of the increase in positive electrostatic
potential values with the increase in the number of halogen substituents (with the
exception of the sequence in which chlorine is the substituent).
PB  - Serbian Chemical Society
T1  - Influence of the number of halogen substituents and their type on the electrostatic potential of TNB molecules
SP  - 104
EP  - 104
UR  - https://hdl.handle.net/21.15107/rcub_cherry_6295
ER  - 

@conference{
author = "Veljković, Dušan and Đunović, Aleksandra",
year = "2023-11-04",
abstract = "It is known that positive potentials above the central regions of molecular surfaces are
indicators of the sensitivity towards detonation of molecules.[1] The higher the value is,
the more sensitive the molecule is considered to be. The presence of halogens in the
molecule significantly affects the charge distribution, and thus the sensitivity. However,
the exact influence depends on the type of halogen due to their different strength of
electron-withdrawing effect.[2]
In this work, electrostatic potential maps were calculated for the optimized geometries
of 1-halo-2,4,6-trinitrobenzene, 1,3-dihalo-2,4,6-trinitrobenzene and 1,3,5-trihalo-2,4,6
-trinitrobenzene. The geometry optimizations were obtained using the PBEPBE/6-
311G** level of theory in the Gaussian program. Calculations were made with and
without the inclusion of GD3BJ dispersion. The wfn files used in the WFA-SAS program
to obtain electrostatic potential maps for the mentioned molecules were obtained using
the same combination of method and basis set.
The results showed that within groups of molecules containing the same number of
halogen substituents, the value of the positive potential above the central region of the
molecule is the highest in cases where the substituent is fluorine. There is a decrease in
value as the substituents change in the direction from fluorine to iodine, with the largest
decrease being recorded in the case of 1,3,5-trihalo-2,4,6-trinitrobenzene. The obtained
results are in accordance with the strength of electron-withdrawing effect of the halogen
elements. There is also a noticeable trend of the increase in positive electrostatic
potential values with the increase in the number of halogen substituents (with the
exception of the sequence in which chlorine is the substituent).",
publisher = "Serbian Chemical Society",
title = "Influence of the number of halogen substituents and their type on the electrostatic potential of TNB molecules",
pages = "104-104",
url = "https://hdl.handle.net/21.15107/rcub_cherry_6295"
}

Veljković, D.,& Đunović, A.. (2023-11-04). Influence of the number of halogen substituents and their type on the electrostatic potential of TNB molecules. 
Serbian Chemical Society., 104-104.
https://hdl.handle.net/21.15107/rcub_cherry_6295

Veljković D, Đunović A. Influence of the number of halogen substituents and their type on the electrostatic potential of TNB molecules. 2023;:104-104.
https://hdl.handle.net/21.15107/rcub_cherry_6295 .

Veljković, Dušan, Đunović, Aleksandra, "Influence of the number of halogen substituents and their type on the electrostatic potential of TNB molecules" (2023-11-04):104-104,
https://hdl.handle.net/21.15107/rcub_cherry_6295 .

TY  - CONF
AU  - Veljković, Dušan
PY  - 2023-11-04
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6294
AB  - Acetylsalicylic acid is a pharmaceutical drug well-known for its anti-inflammatory and
antipyretic effects, and it is commonly used for the treatment of pain and fever caused
by different diseases.[1] However, it is well known that pharmaceutical properties highly
depend on the geometry of chemical compounds. [2] Herein, we present a theoretical
study of the relationship between molecular geometry and chemical properties for
various acetylsalicylic acid structures obtained from the Cambridge Structural Database
(CSD). It is significant to emphasize that studied structures were synthesized and studied
under different experimental conditions, and some of them were classified as different
polymorphic structures.
In this work, we used quantum chemical calculations to study the influence of
differences in geometries on values of calculated electrostatic potentials in critical points
of selected acetylsalicylic acid molecules. The results showed that different crystal
structures have significant deviations in electrostatic potential values in critical points
above the ortho-Ar hydrogen atom. In addition, we studied the influence of geometry
differences on the strength of C-H/O interaction between acetylsalicylic acid and water
molecules. The results suggest that minor differences in the molecular geometry of
acetylsalicylic acid could significantly influence the strength of C-H/O interaction. In
conclusion, the geometry differences could have a crucial effect on the strength of non-
covalent interactions and pharmaceutical properties of acetylsalicylic acid.
PB  - Serbian Chemical Society
T1  - Theoretical study of the relationship between molecular geometry and strength of hydrogen bonds in acetylsalicylic acid
SP  - 110
UR  - https://hdl.handle.net/21.15107/rcub_cherry_6294
ER  - 

@conference{
author = "Veljković, Dušan",
year = "2023-11-04",
abstract = "Acetylsalicylic acid is a pharmaceutical drug well-known for its anti-inflammatory and
antipyretic effects, and it is commonly used for the treatment of pain and fever caused
by different diseases.[1] However, it is well known that pharmaceutical properties highly
depend on the geometry of chemical compounds. [2] Herein, we present a theoretical
study of the relationship between molecular geometry and chemical properties for
various acetylsalicylic acid structures obtained from the Cambridge Structural Database
(CSD). It is significant to emphasize that studied structures were synthesized and studied
under different experimental conditions, and some of them were classified as different
polymorphic structures.
In this work, we used quantum chemical calculations to study the influence of
differences in geometries on values of calculated electrostatic potentials in critical points
of selected acetylsalicylic acid molecules. The results showed that different crystal
structures have significant deviations in electrostatic potential values in critical points
above the ortho-Ar hydrogen atom. In addition, we studied the influence of geometry
differences on the strength of C-H/O interaction between acetylsalicylic acid and water
molecules. The results suggest that minor differences in the molecular geometry of
acetylsalicylic acid could significantly influence the strength of C-H/O interaction. In
conclusion, the geometry differences could have a crucial effect on the strength of non-
covalent interactions and pharmaceutical properties of acetylsalicylic acid.",
publisher = "Serbian Chemical Society",
title = "Theoretical study of the relationship between molecular geometry and strength of hydrogen bonds in acetylsalicylic acid",
pages = "110",
url = "https://hdl.handle.net/21.15107/rcub_cherry_6294"
}

Veljković, D.. (2023-11-04). Theoretical study of the relationship between molecular geometry and strength of hydrogen bonds in acetylsalicylic acid. 
Serbian Chemical Society., 110.
https://hdl.handle.net/21.15107/rcub_cherry_6294

Veljković D. Theoretical study of the relationship between molecular geometry and strength of hydrogen bonds in acetylsalicylic acid. 2023;:110.
https://hdl.handle.net/21.15107/rcub_cherry_6294 .

Veljković, Dušan, "Theoretical study of the relationship between molecular geometry and strength of hydrogen bonds in acetylsalicylic acid" (2023-11-04):110,
https://hdl.handle.net/21.15107/rcub_cherry_6294 .

TY  - JOUR
AU  - Veljković, Dušan
PY  - 2023-08-18
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6290
AB  - Decreasing the sensitivity towards detonation of high-energy materials (HEMs) is the
ultimate goal of numerous theoretical and experimental studies. It is known that positive electrostatic
potential above the central areas of the molecular surface is related to high sensitivity towards the
detonation of high-energy molecules. Coordination compounds offer additional structural features
that can be used for the adjustment of the electrostatic potential values and sensitivity towards
detonation of this class of HEM compounds. By a careful combination of the transition metal atoms
and ligands, it is possible to achieve a fine-tuning of the values of the electrostatic potential on
the surface of the chelate complexes. Here we combined Density Functional Theory calculations
with experimental data to evaluate the high-energy properties of tris(3-nitropentane-2,4-dionato-κ2
O,O′) (nitro-tris(acetylacetonato)) complexes of Cr(III), Mn(III), Fe(III), and Co(III). Analysis of the
Bond Dissociation Energies (BDE) of the C-NO2 bonds and Molecular Electrostatic Potentials (MEP)
showed that these compounds may act as HEM molecules. Analysis of IR spectra and initiation of
the Co(AcAc-NO2)3 complex in the open flame confirmed that these compounds act as high-energy
molecules. The measured heat of combustion for the Co(AcAc-NO2)3 complex was 14,133 J/g, which
confirms the high-energy properties of this compound. The results also indicated that the addition
of chelate rings may be used as a new tool for controlling the sensitivity towards the detonation of
high-energy coordination compounds.
T2  - https://www.mdpi.com/2624-8549/5/3/126
T1  - Tris(3-nitropentane-2,4-dionato-κ2 O,O′) Complexes as a New Type of Highly Energetic Materials: Theoretical and Experimental Considerations
VL  - 5
DO  - https://doi.org/10.3390/chemistry5030126
ER  - 

@article{
author = "Veljković, Dušan",
year = "2023-08-18",
abstract = "Decreasing the sensitivity towards detonation of high-energy materials (HEMs) is the
ultimate goal of numerous theoretical and experimental studies. It is known that positive electrostatic
potential above the central areas of the molecular surface is related to high sensitivity towards the
detonation of high-energy molecules. Coordination compounds offer additional structural features
that can be used for the adjustment of the electrostatic potential values and sensitivity towards
detonation of this class of HEM compounds. By a careful combination of the transition metal atoms
and ligands, it is possible to achieve a fine-tuning of the values of the electrostatic potential on
the surface of the chelate complexes. Here we combined Density Functional Theory calculations
with experimental data to evaluate the high-energy properties of tris(3-nitropentane-2,4-dionato-κ2
O,O′) (nitro-tris(acetylacetonato)) complexes of Cr(III), Mn(III), Fe(III), and Co(III). Analysis of the
Bond Dissociation Energies (BDE) of the C-NO2 bonds and Molecular Electrostatic Potentials (MEP)
showed that these compounds may act as HEM molecules. Analysis of IR spectra and initiation of
the Co(AcAc-NO2)3 complex in the open flame confirmed that these compounds act as high-energy
molecules. The measured heat of combustion for the Co(AcAc-NO2)3 complex was 14,133 J/g, which
confirms the high-energy properties of this compound. The results also indicated that the addition
of chelate rings may be used as a new tool for controlling the sensitivity towards the detonation of
high-energy coordination compounds.",
journal = "https://www.mdpi.com/2624-8549/5/3/126",
title = "Tris(3-nitropentane-2,4-dionato-κ2 O,O′) Complexes as a New Type of Highly Energetic Materials: Theoretical and Experimental Considerations",
volume = "5",
doi = "https://doi.org/10.3390/chemistry5030126"
}

Veljković, D.. (2023-08-18). Tris(3-nitropentane-2,4-dionato-κ2 O,O′) Complexes as a New Type of Highly Energetic Materials: Theoretical and Experimental Considerations. in https://www.mdpi.com/2624-8549/5/3/126, 5.
https://doi.org/https://doi.org/10.3390/chemistry5030126

Veljković D. Tris(3-nitropentane-2,4-dionato-κ2 O,O′) Complexes as a New Type of Highly Energetic Materials: Theoretical and Experimental Considerations. in https://www.mdpi.com/2624-8549/5/3/126. 2023;5.
doi:https://doi.org/10.3390/chemistry5030126 .

Veljković, Dušan, "Tris(3-nitropentane-2,4-dionato-κ2 O,O′) Complexes as a New Type of Highly Energetic Materials: Theoretical and Experimental Considerations" in https://www.mdpi.com/2624-8549/5/3/126, 5 (2023-08-18),
https://doi.org/https://doi.org/10.3390/chemistry5030126 . .

TY  - CONF
AU  - Veljković, Dušan
PY  - 2023-06-14
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6291
AB  - Pyramidane (tetracyclo[2.1.0.01,3.02,5]pentane, C5H4) and its derivates fall into the class of high-energy molecules with nonclasicall cage geometries [1]. Althoug pyrmidane itself has not been synthetized yet, cage molecules with strained triangular rings and an apex carbon atom were synthetized and their structures were determined. This provides an opportunity for the assessment of noncovalent bonding of the apex carbon atom in highly strained systems. Here, we analysed crystal stractures and performed interaction energies calculations to evaluate possibility of the apex carbon atom from pyramidane and pyramidane-like molecules to act as hydrogen atom acceptors in hydrogen bonds. 
Analysis of crystal structures from Cambridge Structural Database (CSD) showed that there are short hydrogen-carbon contacts between apex carbon atom from pyramidane-like structures and hydrogen atoms from X-H fragments. Results of quantum chemical calculations performed on MP2/DEF2-TZVP level showed that pyramidane molecules and its derivatives can form strong hydrogen bonds involving apex carbon atom as hydrogen atom acceptor. Calculated energy of O-H•••C hydrogen bond between  apex carbon atom of tetramethyl derivate of pyramidine and water was ΔE = -6.86 kcal/mol. This is significantly stronger than hydrogen bond between two water molecules (ΔE = 5.02 kcal/mol). Results of this study can by of greate importance for the recognition of nonclasical hydrogen bonds involving highly strained molecules. In addition, results presented here may help in the assessment of high-energy properties of strained cage molecules.
PB  - Serbian Crystallographic Society
C3  - https://skd.org.rs/wp-content/uploads/2023/06/2023-Izvodi-radova-XXVIII-Konferencija-SKD-Cacak.pdf
T1  - STRONG HYDROGEN BONDS INVOLVING CARBON ATOM AS HYDROGEN ATOM ACCEPTOR
UR  - https://hdl.handle.net/21.15107/rcub_cherry_6291
ER  - 

@conference{
author = "Veljković, Dušan",
year = "2023-06-14",
abstract = "Pyramidane (tetracyclo[2.1.0.01,3.02,5]pentane, C5H4) and its derivates fall into the class of high-energy molecules with nonclasicall cage geometries [1]. Althoug pyrmidane itself has not been synthetized yet, cage molecules with strained triangular rings and an apex carbon atom were synthetized and their structures were determined. This provides an opportunity for the assessment of noncovalent bonding of the apex carbon atom in highly strained systems. Here, we analysed crystal stractures and performed interaction energies calculations to evaluate possibility of the apex carbon atom from pyramidane and pyramidane-like molecules to act as hydrogen atom acceptors in hydrogen bonds. 
Analysis of crystal structures from Cambridge Structural Database (CSD) showed that there are short hydrogen-carbon contacts between apex carbon atom from pyramidane-like structures and hydrogen atoms from X-H fragments. Results of quantum chemical calculations performed on MP2/DEF2-TZVP level showed that pyramidane molecules and its derivatives can form strong hydrogen bonds involving apex carbon atom as hydrogen atom acceptor. Calculated energy of O-H•••C hydrogen bond between  apex carbon atom of tetramethyl derivate of pyramidine and water was ΔE = -6.86 kcal/mol. This is significantly stronger than hydrogen bond between two water molecules (ΔE = 5.02 kcal/mol). Results of this study can by of greate importance for the recognition of nonclasical hydrogen bonds involving highly strained molecules. In addition, results presented here may help in the assessment of high-energy properties of strained cage molecules.",
publisher = "Serbian Crystallographic Society",
journal = "https://skd.org.rs/wp-content/uploads/2023/06/2023-Izvodi-radova-XXVIII-Konferencija-SKD-Cacak.pdf",
title = "STRONG HYDROGEN BONDS INVOLVING CARBON ATOM AS HYDROGEN ATOM ACCEPTOR",
url = "https://hdl.handle.net/21.15107/rcub_cherry_6291"
}

Veljković, D.. (2023-06-14). STRONG HYDROGEN BONDS INVOLVING CARBON ATOM AS HYDROGEN ATOM ACCEPTOR. in https://skd.org.rs/wp-content/uploads/2023/06/2023-Izvodi-radova-XXVIII-Konferencija-SKD-Cacak.pdf
Serbian Crystallographic Society..
https://hdl.handle.net/21.15107/rcub_cherry_6291

Veljković D. STRONG HYDROGEN BONDS INVOLVING CARBON ATOM AS HYDROGEN ATOM ACCEPTOR. in https://skd.org.rs/wp-content/uploads/2023/06/2023-Izvodi-radova-XXVIII-Konferencija-SKD-Cacak.pdf. 2023;.
https://hdl.handle.net/21.15107/rcub_cherry_6291 .

Veljković, Dušan, "STRONG HYDROGEN BONDS INVOLVING CARBON ATOM AS HYDROGEN ATOM ACCEPTOR" in https://skd.org.rs/wp-content/uploads/2023/06/2023-Izvodi-radova-XXVIII-Konferencija-SKD-Cacak.pdf (2023-06-14),
https://hdl.handle.net/21.15107/rcub_cherry_6291 .

TY  - CONF
AU  - Veljković, Dušan Ž.
PY  - 2023-06-14
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6292
PB  - Serbian Crystallographic Society
C3  - https://skd.org.rs/wp-content/uploads/2023/06/2023-Izvodi-radova-XXVIII-Konferencija-SKD-Cacak.pdf
T1  - THEORETICAL STUDIES OF Se...Se INTERACTION IN CRYSTAL STRUCTURES
SP  - 55
EP  - 55
UR  - https://hdl.handle.net/21.15107/rcub_cherry_6292
ER  - 

@conference{
author = "Veljković, Dušan Ž.",
year = "2023-06-14",
publisher = "Serbian Crystallographic Society",
journal = "https://skd.org.rs/wp-content/uploads/2023/06/2023-Izvodi-radova-XXVIII-Konferencija-SKD-Cacak.pdf",
title = "THEORETICAL STUDIES OF Se...Se INTERACTION IN CRYSTAL STRUCTURES",
pages = "55-55",
url = "https://hdl.handle.net/21.15107/rcub_cherry_6292"
}

Veljković, D. Ž.. (2023-06-14). THEORETICAL STUDIES OF Se...Se INTERACTION IN CRYSTAL STRUCTURES. in https://skd.org.rs/wp-content/uploads/2023/06/2023-Izvodi-radova-XXVIII-Konferencija-SKD-Cacak.pdf
Serbian Crystallographic Society., 55-55.
https://hdl.handle.net/21.15107/rcub_cherry_6292

Veljković DŽ. THEORETICAL STUDIES OF Se...Se INTERACTION IN CRYSTAL STRUCTURES. in https://skd.org.rs/wp-content/uploads/2023/06/2023-Izvodi-radova-XXVIII-Konferencija-SKD-Cacak.pdf. 2023;:55-55.
https://hdl.handle.net/21.15107/rcub_cherry_6292 .

Veljković, Dušan Ž., "THEORETICAL STUDIES OF Se...Se INTERACTION IN CRYSTAL STRUCTURES" in https://skd.org.rs/wp-content/uploads/2023/06/2023-Izvodi-radova-XXVIII-Konferencija-SKD-Cacak.pdf (2023-06-14):55-55,
https://hdl.handle.net/21.15107/rcub_cherry_6292 .

Kamberović, Ž., Anđić, Z., Štulović, M., Radovanović, D., Jevtić, S.,& Nikolić, V.. (2023). Tehnološki postupak tretmana otpadnih voda nastalih na proizvodnom kompleksu „EcoMet Reciklaža“ d.o.o. u Zajači. .

Kamberović Ž, Anđić Z, Štulović M, Radovanović D, Jevtić S, Nikolić V. Tehnološki postupak tretmana otpadnih voda nastalih na proizvodnom kompleksu „EcoMet Reciklaža“ d.o.o. u Zajači. 2023;..

Kamberović, Željko, Anđić, Zoran, Štulović, Marija, Radovanović, Dragana, Jevtić, Sanja, Nikolić, Vesna, "Tehnološki postupak tretmana otpadnih voda nastalih na proizvodnom kompleksu „EcoMet Reciklaža“ d.o.o. u Zajači" (2023).

TY  - JOUR
AU  - Radovanović, Dragana
AU  - Dikić, Jelena
AU  - Štulović, Marija
AU  - Anđić, Zoran
AU  - Kamberović, Željko
AU  - Jevtić, Sanja
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6300
AB  - Low-cost and easily available natural zeolite is a promising adsorbent for metal ions removal in wastewater treatment. The possibility of using zeolitic tuff from Serbia in the form of Na-enriched natural zeolite (Na-Z) for the adsorption of Pb2+, Zn2+, Cu2+, and Ni2+ ions from wastewater was investigated in the presented paper. The research included Na-Z characterization and determination of adsorption kinetics in individual ion adsorption tests using Weber-Morris intraparticle diffusion model, non-linear pseudo-first-order (PFO), pseudo-second-order (PSO) and mixed-order (MO) kinetic models. The results indicate that the adsorption processes of metal ions on Na-Z are complex processes dominated by multiple rate-limiting mechanisms and best defined by the MO model. The mechanisms of ion diffusion and adsorption to active sites are equally represented in the Pb2+ adsorption process. The mechanism of ion adsorption on the active sites is the rate-limiting step in the Zn2+ adsorption process, while in the case of the Cu2+ and Ni2+ adsorption ion diffusion is the rate-limiting kinetic mechanism. Within the MO model, the PFO rate (external/internal diffusion) and the PSO rate (adsorption on active sites) were calculated and results were applied to a multicomponent wastewater sample in order to determine and explain the adsorption efficiency in wastewater treatment. The results show that the rate of adsorption of individual metal ions and the efficiency of ion removal from a multicomponent wastewater sample are influenced by several factors including the radius of the hydrated ion and the free energy of hydration. The achieved removal of metal ions by Na-Z is Pb2+ (89%) > Cu2+ (72%) > Zn2+ (61%) > Ni2+ (58%) and defines Na-enriched natural zeolite as an effective adsorbent in wastewater treatment.
PB  - Association of Metallurgical Engineers of Serbia AMES
T2  - Metallurgical and Materials Engineering
T1  - Sorption of Pb2+, Zn2+, Cu2+ and Ni2+ Ions on Na-enriched Natural Zeolite for Wastewater Treatment Process: A Kinetic Approach
VL  - 29
IS  - 3
SP  - 20
EP  - 35
DO  - 10.56801/MME1007
ER  - 

@article{
author = "Radovanović, Dragana and Dikić, Jelena and Štulović, Marija and Anđić, Zoran and Kamberović, Željko and Jevtić, Sanja",
year = "2023",
abstract = "Low-cost and easily available natural zeolite is a promising adsorbent for metal ions removal in wastewater treatment. The possibility of using zeolitic tuff from Serbia in the form of Na-enriched natural zeolite (Na-Z) for the adsorption of Pb2+, Zn2+, Cu2+, and Ni2+ ions from wastewater was investigated in the presented paper. The research included Na-Z characterization and determination of adsorption kinetics in individual ion adsorption tests using Weber-Morris intraparticle diffusion model, non-linear pseudo-first-order (PFO), pseudo-second-order (PSO) and mixed-order (MO) kinetic models. The results indicate that the adsorption processes of metal ions on Na-Z are complex processes dominated by multiple rate-limiting mechanisms and best defined by the MO model. The mechanisms of ion diffusion and adsorption to active sites are equally represented in the Pb2+ adsorption process. The mechanism of ion adsorption on the active sites is the rate-limiting step in the Zn2+ adsorption process, while in the case of the Cu2+ and Ni2+ adsorption ion diffusion is the rate-limiting kinetic mechanism. Within the MO model, the PFO rate (external/internal diffusion) and the PSO rate (adsorption on active sites) were calculated and results were applied to a multicomponent wastewater sample in order to determine and explain the adsorption efficiency in wastewater treatment. The results show that the rate of adsorption of individual metal ions and the efficiency of ion removal from a multicomponent wastewater sample are influenced by several factors including the radius of the hydrated ion and the free energy of hydration. The achieved removal of metal ions by Na-Z is Pb2+ (89%) > Cu2+ (72%) > Zn2+ (61%) > Ni2+ (58%) and defines Na-enriched natural zeolite as an effective adsorbent in wastewater treatment.",
publisher = "Association of Metallurgical Engineers of Serbia AMES",
journal = "Metallurgical and Materials Engineering",
title = "Sorption of Pb2+, Zn2+, Cu2+ and Ni2+ Ions on Na-enriched Natural Zeolite for Wastewater Treatment Process: A Kinetic Approach",
volume = "29",
number = "3",
pages = "20-35",
doi = "10.56801/MME1007"
}

Radovanović, D., Dikić, J., Štulović, M., Anđić, Z., Kamberović, Ž.,& Jevtić, S.. (2023). Sorption of Pb2+, Zn2+, Cu2+ and Ni2+ Ions on Na-enriched Natural Zeolite for Wastewater Treatment Process: A Kinetic Approach. in Metallurgical and Materials Engineering
Association of Metallurgical Engineers of Serbia AMES., 29(3), 20-35.
https://doi.org/10.56801/MME1007

Radovanović D, Dikić J, Štulović M, Anđić Z, Kamberović Ž, Jevtić S. Sorption of Pb2+, Zn2+, Cu2+ and Ni2+ Ions on Na-enriched Natural Zeolite for Wastewater Treatment Process: A Kinetic Approach. in Metallurgical and Materials Engineering. 2023;29(3):20-35.
doi:10.56801/MME1007 .

Radovanović, Dragana, Dikić, Jelena, Štulović, Marija, Anđić, Zoran, Kamberović, Željko, Jevtić, Sanja, "Sorption of Pb2+, Zn2+, Cu2+ and Ni2+ Ions on Na-enriched Natural Zeolite for Wastewater Treatment Process: A Kinetic Approach" in Metallurgical and Materials Engineering, 29, no. 3 (2023):20-35,
https://doi.org/10.56801/MME1007 . .

TY  - JOUR
AU  - Kokić, Branislav
AU  - Vulović, Bojan
AU  - Jović, Miloš
AU  - Andrijević, Ana
AU  - Ajdačić, Vladimir
AU  - Opsenica, Igor
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6299
AB  - Прегледни чланак о до сад објављеним методама за кобалтом-катализовану адицију угљеничних електрофила на карбонилну и иминску функцију.
AB  - The addition of carbon electrophiles to carbonyls and imines has emerged as a valuable strategy for the construction of C−C bonds. The merger of this concept with sustainable cobalt catalysis has yielded numerous innovative methodologies. Remarkable functional group tolerance and selectivity have been observed in many cases, providing reliable methods for bond construction. The cobalt-catalyzed additions of carbon electrophiles to carbonyls, imines and carboxylic acid derivatives described in this review include the earliest reports, such as Takai-Utimoto Co/Cr co-catalyzed additions and their progression, as well as modern variants, exemplified by recent Co/photoredox co-catalyzed protocols. The systematic appraisal of this modern strategy provides a clearer perspective and inspiration for its further development.
PB  - Wiley
T2  - European Journal of Organic Chemistry
T1  - Strategies for Carbon Electrophile Addition to Carbonyls and Imines by Cobalt Catalysis
VL  - 26
IS  - 45
SP  - e202300997
DO  - 10.1002/ejoc.202300997
ER  - 

@article{
author = "Kokić, Branislav and Vulović, Bojan and Jović, Miloš and Andrijević, Ana and Ajdačić, Vladimir and Opsenica, Igor",
year = "2023",
abstract = "Прегледни чланак о до сад објављеним методама за кобалтом-катализовану адицију угљеничних електрофила на карбонилну и иминску функцију., The addition of carbon electrophiles to carbonyls and imines has emerged as a valuable strategy for the construction of C−C bonds. The merger of this concept with sustainable cobalt catalysis has yielded numerous innovative methodologies. Remarkable functional group tolerance and selectivity have been observed in many cases, providing reliable methods for bond construction. The cobalt-catalyzed additions of carbon electrophiles to carbonyls, imines and carboxylic acid derivatives described in this review include the earliest reports, such as Takai-Utimoto Co/Cr co-catalyzed additions and their progression, as well as modern variants, exemplified by recent Co/photoredox co-catalyzed protocols. The systematic appraisal of this modern strategy provides a clearer perspective and inspiration for its further development.",
publisher = "Wiley",
journal = "European Journal of Organic Chemistry",
title = "Strategies for Carbon Electrophile Addition to Carbonyls and Imines by Cobalt Catalysis",
volume = "26",
number = "45",
pages = "e202300997",
doi = "10.1002/ejoc.202300997"
}

Kokić, B., Vulović, B., Jović, M., Andrijević, A., Ajdačić, V.,& Opsenica, I.. (2023). Strategies for Carbon Electrophile Addition to Carbonyls and Imines by Cobalt Catalysis. in European Journal of Organic Chemistry
Wiley., 26(45), e202300997.
https://doi.org/10.1002/ejoc.202300997

Kokić B, Vulović B, Jović M, Andrijević A, Ajdačić V, Opsenica I. Strategies for Carbon Electrophile Addition to Carbonyls and Imines by Cobalt Catalysis. in European Journal of Organic Chemistry. 2023;26(45):e202300997.
doi:10.1002/ejoc.202300997 .

Kokić, Branislav, Vulović, Bojan, Jović, Miloš, Andrijević, Ana, Ajdačić, Vladimir, Opsenica, Igor, "Strategies for Carbon Electrophile Addition to Carbonyls and Imines by Cobalt Catalysis" in European Journal of Organic Chemistry, 26, no. 45 (2023):e202300997,
https://doi.org/10.1002/ejoc.202300997 . .

TY  - JOUR
AU  - Zrilić, Sonja S.
AU  - Živković, Jelena M.
AU  - Zarić, Snežana D.
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/5894
AB  - The hydrogen bonds of free and coordinated amino acids with water molecule were studied by analyzing data in the crystal structures from the Cambridge Structural Database (CSD) and by quantum chemical calculations. The CSD data indicate bifurcated NH/O hydrogen bonds and O1/HO hydrogen bonds of coordinated oxygen. The O/HO hydrogen bonds of free zwitterions and non-coordinated carbonyl oxygen (O2/HO) in metal complexes form primarily linear, non-bifurcated hydrogen bonds. Calculated M06L-GD3/def2-TZVPP interaction energies for free zwitterions (glycine, cysteine, phenylalanine and, serine) and water molecule are in the range from −5.1 to −9.6 kcal/mol for NH/O and from −6.9 to −7.6 kcal/mol for O/HO interactions. Coordinated amino acids in neutral octahedral cobalt(III) complexes have NH/O interaction energies ca. -7.4 kcal/mol, independent of the amino acid. The singly and doubly charged complexes have stronger NH/O interactions; the strongest has energy of −16.9 kcal/mol. In the case of O1/HO hydrogen bond, the interaction energy decreases upon coordination; interactions are quite weak for neutral complexes (−2.2 to −2.6 kcal/mol). For O2/HO hydrogen bonds, all amino acids except serine show slightly stronger interaction in singly negative complexes (−6.3 to −8.0 kcal/mol), while interactions are weaker for neutral complexes (−2.8 to −4.4 kcal/mol), comparing to zwitterions.
PB  - Elsevier
T2  - Journal of Inorganic Biochemistry
T1  - Hydrogen bonds of a water molecule in the second coordination sphere of amino acid metal complexes: Influence of amino acid coordination
VL  - 242
SP  - 112151
DO  - 10.1016/j.jinorgbio.2023.112151
ER  - 

@article{
author = "Zrilić, Sonja S. and Živković, Jelena M. and Zarić, Snežana D.",
year = "2023",
abstract = "The hydrogen bonds of free and coordinated amino acids with water molecule were studied by analyzing data in the crystal structures from the Cambridge Structural Database (CSD) and by quantum chemical calculations. The CSD data indicate bifurcated NH/O hydrogen bonds and O1/HO hydrogen bonds of coordinated oxygen. The O/HO hydrogen bonds of free zwitterions and non-coordinated carbonyl oxygen (O2/HO) in metal complexes form primarily linear, non-bifurcated hydrogen bonds. Calculated M06L-GD3/def2-TZVPP interaction energies for free zwitterions (glycine, cysteine, phenylalanine and, serine) and water molecule are in the range from −5.1 to −9.6 kcal/mol for NH/O and from −6.9 to −7.6 kcal/mol for O/HO interactions. Coordinated amino acids in neutral octahedral cobalt(III) complexes have NH/O interaction energies ca. -7.4 kcal/mol, independent of the amino acid. The singly and doubly charged complexes have stronger NH/O interactions; the strongest has energy of −16.9 kcal/mol. In the case of O1/HO hydrogen bond, the interaction energy decreases upon coordination; interactions are quite weak for neutral complexes (−2.2 to −2.6 kcal/mol). For O2/HO hydrogen bonds, all amino acids except serine show slightly stronger interaction in singly negative complexes (−6.3 to −8.0 kcal/mol), while interactions are weaker for neutral complexes (−2.8 to −4.4 kcal/mol), comparing to zwitterions.",
publisher = "Elsevier",
journal = "Journal of Inorganic Biochemistry",
title = "Hydrogen bonds of a water molecule in the second coordination sphere of amino acid metal complexes: Influence of amino acid coordination",
volume = "242",
pages = "112151",
doi = "10.1016/j.jinorgbio.2023.112151"
}

Zrilić, S. S., Živković, J. M.,& Zarić, S. D.. (2023). Hydrogen bonds of a water molecule in the second coordination sphere of amino acid metal complexes: Influence of amino acid coordination. in Journal of Inorganic Biochemistry
Elsevier., 242, 112151.
https://doi.org/10.1016/j.jinorgbio.2023.112151

Zrilić SS, Živković JM, Zarić SD. Hydrogen bonds of a water molecule in the second coordination sphere of amino acid metal complexes: Influence of amino acid coordination. in Journal of Inorganic Biochemistry. 2023;242:112151.
doi:10.1016/j.jinorgbio.2023.112151 .

Zrilić, Sonja S., Živković, Jelena M., Zarić, Snežana D., "Hydrogen bonds of a water molecule in the second coordination sphere of amino acid metal complexes: Influence of amino acid coordination" in Journal of Inorganic Biochemistry, 242 (2023):112151,
https://doi.org/10.1016/j.jinorgbio.2023.112151 . .

TY  - JOUR
AU  - Ninković, Dragan
AU  - Moncho, Salvador
AU  - Petrović, Predrag
AU  - Hall, Michael B.
AU  - Zarić, Snežana D.
AU  - Brothers, Edward N.
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6196
AB  - We present results for a series of complexes derived from a titanium complex capable of activating C–H bonds under mild conditions (PNP)Ti═CHtBu(CH2tBu), where PNP = N[2-PiPr2-4-methylphenyl]2–. In addition to the initial activation of methane, a tautomerization reaction to a terminal methylidene is also explored due to methylidene’s potential use as a synthetic starting point. Analogous complexes with other low-cost 3d transition metals were studied, such as scandium, titanium, vanadium, and chromium as both isoelectronic and isocharged complexes. Our results predict that V(IV) and V(V) complexes are promising for methane C–H bond activation. The V(V) complex has a low rate-determining barrier for methane activation, specifically 16.6 kcal/mol, which is approximately 12 kcal/mol less than that for the Ti complex, as well as having a moderate tautomerization barrier of 29.8 kcal/mol, while the V(IV) complex has a methane activation barrier of 19.0 kcal/mol and a tautomerization barrier of 31.1 kcal/mol. Scandium and chromium complexes are much poorer for C–H bond activation; scandium has very high barriers, while chromium strongly overstabilizes the alkylidene intermediate, potentially stopping the further reaction. In addition to the original PNP ligand, some of the most promising ligands from a previous work were tested, although (as shown previously) modification of the ligand does not typically have large effects on the activity of the system. Our best ligand modification improves the performance of the V(V) complex via the substitution of the nitrogen in PNP by phosphorus, which reduces the tautomerization barrier by 5 to 24.4 kcal/mol.
PB  - American Chemical Society
T2  - Inorganic Chemistry
T1  - Improving a Methane C–H Activation Complex by Metal and Ligand Alterations from Computational Results
VL  - 62
IS  - 13
SP  - 5058
EP  - 5066
DO  - 10.1021/acs.inorgchem.2c03342
ER  - 

@article{
author = "Ninković, Dragan and Moncho, Salvador and Petrović, Predrag and Hall, Michael B. and Zarić, Snežana D. and Brothers, Edward N.",
year = "2023",
abstract = "We present results for a series of complexes derived from a titanium complex capable of activating C–H bonds under mild conditions (PNP)Ti═CHtBu(CH2tBu), where PNP = N[2-PiPr2-4-methylphenyl]2–. In addition to the initial activation of methane, a tautomerization reaction to a terminal methylidene is also explored due to methylidene’s potential use as a synthetic starting point. Analogous complexes with other low-cost 3d transition metals were studied, such as scandium, titanium, vanadium, and chromium as both isoelectronic and isocharged complexes. Our results predict that V(IV) and V(V) complexes are promising for methane C–H bond activation. The V(V) complex has a low rate-determining barrier for methane activation, specifically 16.6 kcal/mol, which is approximately 12 kcal/mol less than that for the Ti complex, as well as having a moderate tautomerization barrier of 29.8 kcal/mol, while the V(IV) complex has a methane activation barrier of 19.0 kcal/mol and a tautomerization barrier of 31.1 kcal/mol. Scandium and chromium complexes are much poorer for C–H bond activation; scandium has very high barriers, while chromium strongly overstabilizes the alkylidene intermediate, potentially stopping the further reaction. In addition to the original PNP ligand, some of the most promising ligands from a previous work were tested, although (as shown previously) modification of the ligand does not typically have large effects on the activity of the system. Our best ligand modification improves the performance of the V(V) complex via the substitution of the nitrogen in PNP by phosphorus, which reduces the tautomerization barrier by 5 to 24.4 kcal/mol.",
publisher = "American Chemical Society",
journal = "Inorganic Chemistry",
title = "Improving a Methane C–H Activation Complex by Metal and Ligand Alterations from Computational Results",
volume = "62",
number = "13",
pages = "5058-5066",
doi = "10.1021/acs.inorgchem.2c03342"
}

Ninković, D., Moncho, S., Petrović, P., Hall, M. B., Zarić, S. D.,& Brothers, E. N.. (2023). Improving a Methane C–H Activation Complex by Metal and Ligand Alterations from Computational Results. in Inorganic Chemistry
American Chemical Society., 62(13), 5058-5066.
https://doi.org/10.1021/acs.inorgchem.2c03342

Ninković D, Moncho S, Petrović P, Hall MB, Zarić SD, Brothers EN. Improving a Methane C–H Activation Complex by Metal and Ligand Alterations from Computational Results. in Inorganic Chemistry. 2023;62(13):5058-5066.
doi:10.1021/acs.inorgchem.2c03342 .

Ninković, Dragan, Moncho, Salvador, Petrović, Predrag, Hall, Michael B., Zarić, Snežana D., Brothers, Edward N., "Improving a Methane C–H Activation Complex by Metal and Ligand Alterations from Computational Results" in Inorganic Chemistry, 62, no. 13 (2023):5058-5066,
https://doi.org/10.1021/acs.inorgchem.2c03342 . .

TY  - JOUR
AU  - Živković, Jelena M.
AU  - Zarić, Snežana D.
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6251
AB  - The recent results on fluorinated cubanes showed good electron accepting abilities of octafluorocubane. Here we did the calculation of electrostatic potentials for cubane and its fluorinated derivatives. Maps of the electrostatic potential of fluorinated cubanes show regions, in the cores of the molecules, with significant positive potential (34.5 to 45.5 kcal/mol), which is in accordance with experimentally observed electron accepting abilities of the fluorinated cubanes. The increasing number of fluorine on the cubane increases positive potentials in the core of the molecule. Maps of electrostatic potentials can also explain structural motifs in crystals of fluorinated cubanes.
PB  - Elsevier
T2  - Chemical Physics Letters
T1  - Correlation of electrostatic potentials and electron accepting properties of fluorinated cubanes
VL  - 823
SP  - 140509
DO  - 10.1016/j.cplett.2023.140509
ER  - 

@article{
author = "Živković, Jelena M. and Zarić, Snežana D.",
year = "2023",
abstract = "The recent results on fluorinated cubanes showed good electron accepting abilities of octafluorocubane. Here we did the calculation of electrostatic potentials for cubane and its fluorinated derivatives. Maps of the electrostatic potential of fluorinated cubanes show regions, in the cores of the molecules, with significant positive potential (34.5 to 45.5 kcal/mol), which is in accordance with experimentally observed electron accepting abilities of the fluorinated cubanes. The increasing number of fluorine on the cubane increases positive potentials in the core of the molecule. Maps of electrostatic potentials can also explain structural motifs in crystals of fluorinated cubanes.",
publisher = "Elsevier",
journal = "Chemical Physics Letters",
title = "Correlation of electrostatic potentials and electron accepting properties of fluorinated cubanes",
volume = "823",
pages = "140509",
doi = "10.1016/j.cplett.2023.140509"
}

Živković, J. M.,& Zarić, S. D.. (2023). Correlation of electrostatic potentials and electron accepting properties of fluorinated cubanes. in Chemical Physics Letters
Elsevier., 823, 140509.
https://doi.org/10.1016/j.cplett.2023.140509

Živković JM, Zarić SD. Correlation of electrostatic potentials and electron accepting properties of fluorinated cubanes. in Chemical Physics Letters. 2023;823:140509.
doi:10.1016/j.cplett.2023.140509 .

Živković, Jelena M., Zarić, Snežana D., "Correlation of electrostatic potentials and electron accepting properties of fluorinated cubanes" in Chemical Physics Letters, 823 (2023):140509,
https://doi.org/10.1016/j.cplett.2023.140509 . .

TY  - JOUR
AU  - Malenov, Dusan
AU  - Zarić, Snežana
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6298
AB  - Cambridge Structural Database (CSD) is the largest repository of crystal data, containing over 1.2 million crystal structures of organic, metal–organic and organometallic compounds. It is a powerful research tool in many areas, including the extensive studying of noncovalent interactions. In this review, we show how a thorough analysis of CSD crystal data resulted in recognition of novel types of stacking interactions. Even though stacking interactions were traditionally related to aromatic systems, a number of crystallographic studies have shown that nonaromatic metal–chelate rings, as well as hydrogen-bridged rings, can also form stacking interactions. Joined efforts of a CSD analysis and quantum chemical calculations showed that these new stacking interactions are stronger than stacking interactions of aromatic species and recognized them as very important attractive forces in numerous supramolecular systems.
PB  - MDPI
T2  - Chemistry
T1  - Recognizing New Types of Stacking Interactions by Analyzing Data in the Cambridge Structural Database
VL  - 5
IS  - 4
SP  - 2513
EP  - 2541
DO  - 10.3390/chemistry5040164
ER  - 

@article{
author = "Malenov, Dusan and Zarić, Snežana",
year = "2023",
abstract = "Cambridge Structural Database (CSD) is the largest repository of crystal data, containing over 1.2 million crystal structures of organic, metal–organic and organometallic compounds. It is a powerful research tool in many areas, including the extensive studying of noncovalent interactions. In this review, we show how a thorough analysis of CSD crystal data resulted in recognition of novel types of stacking interactions. Even though stacking interactions were traditionally related to aromatic systems, a number of crystallographic studies have shown that nonaromatic metal–chelate rings, as well as hydrogen-bridged rings, can also form stacking interactions. Joined efforts of a CSD analysis and quantum chemical calculations showed that these new stacking interactions are stronger than stacking interactions of aromatic species and recognized them as very important attractive forces in numerous supramolecular systems.",
publisher = "MDPI",
journal = "Chemistry",
title = "Recognizing New Types of Stacking Interactions by Analyzing Data in the Cambridge Structural Database",
volume = "5",
number = "4",
pages = "2513-2541",
doi = "10.3390/chemistry5040164"
}

Malenov, D.,& Zarić, S.. (2023). Recognizing New Types of Stacking Interactions by Analyzing Data in the Cambridge Structural Database. in Chemistry
MDPI., 5(4), 2513-2541.
https://doi.org/10.3390/chemistry5040164

Malenov D, Zarić S. Recognizing New Types of Stacking Interactions by Analyzing Data in the Cambridge Structural Database. in Chemistry. 2023;5(4):2513-2541.
doi:10.3390/chemistry5040164 .

Malenov, Dusan, Zarić, Snežana, "Recognizing New Types of Stacking Interactions by Analyzing Data in the Cambridge Structural Database" in Chemistry, 5, no. 4 (2023):2513-2541,
https://doi.org/10.3390/chemistry5040164 . .

TY  - JOUR
AU  - Milovanović, Milan M.
AU  - Živković, Jelena M.
AU  - Ninković, Dragan
AU  - Zarić, Snežana D.
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6281
AB  - Antiparallel water-water interaction is a significant interaction between two water molecules and plays an important role in liquid water. The potential energy surface of antiparallel water-water interaction was calculated at accurate CCSD(T)/CBS level of theory by systematic changes of the torsion angle THOHO, parallel displacement r, normal distance R, and water-water dihedral angle Pa/Pb. The results show that the most stable geometry of antiparallel water-water interaction has an interaction energy of −4.22 kcal/mol and THOHO = 140°. A significant portion of the antiparallel interactions have interaction energies more negative than −2.0 kcal/mol. The angle α of the most stable geometries of antiparallel water-water interactions is in the range 110°–120°. Comparison with classical hydrogen bonds in water dimers shows that hydrogen bonds with values of angle α < 140° have interaction energies up to −3.2 kcal/mol, while a significant number of antiparallel water-water interactions is stronger than it. The antiparallel geometry is a low barrier transition state between two hydrogen bonded minima with changed acceptor–donor roles of two water molecules.
PB  - Elsevier
T2  - Journal of Molecular Liquids
T1  - Potential energy surfaces of antiparallel water-water interactions
VL  - 389
SP  - 122758
DO  - 10.1016/j.molliq.2023.122758
ER  - 

@article{
author = "Milovanović, Milan M. and Živković, Jelena M. and Ninković, Dragan and Zarić, Snežana D.",
year = "2023",
abstract = "Antiparallel water-water interaction is a significant interaction between two water molecules and plays an important role in liquid water. The potential energy surface of antiparallel water-water interaction was calculated at accurate CCSD(T)/CBS level of theory by systematic changes of the torsion angle THOHO, parallel displacement r, normal distance R, and water-water dihedral angle Pa/Pb. The results show that the most stable geometry of antiparallel water-water interaction has an interaction energy of −4.22 kcal/mol and THOHO = 140°. A significant portion of the antiparallel interactions have interaction energies more negative than −2.0 kcal/mol. The angle α of the most stable geometries of antiparallel water-water interactions is in the range 110°–120°. Comparison with classical hydrogen bonds in water dimers shows that hydrogen bonds with values of angle α < 140° have interaction energies up to −3.2 kcal/mol, while a significant number of antiparallel water-water interactions is stronger than it. The antiparallel geometry is a low barrier transition state between two hydrogen bonded minima with changed acceptor–donor roles of two water molecules.",
publisher = "Elsevier",
journal = "Journal of Molecular Liquids",
title = "Potential energy surfaces of antiparallel water-water interactions",
volume = "389",
pages = "122758",
doi = "10.1016/j.molliq.2023.122758"
}

Milovanović, M. M., Živković, J. M., Ninković, D.,& Zarić, S. D.. (2023). Potential energy surfaces of antiparallel water-water interactions. in Journal of Molecular Liquids
Elsevier., 389, 122758.
https://doi.org/10.1016/j.molliq.2023.122758

Milovanović MM, Živković JM, Ninković D, Zarić SD. Potential energy surfaces of antiparallel water-water interactions. in Journal of Molecular Liquids. 2023;389:122758.
doi:10.1016/j.molliq.2023.122758 .

Milovanović, Milan M., Živković, Jelena M., Ninković, Dragan, Zarić, Snežana D., "Potential energy surfaces of antiparallel water-water interactions" in Journal of Molecular Liquids, 389 (2023):122758,
https://doi.org/10.1016/j.molliq.2023.122758 . .

TY  - CONF
AU  - Sokić, Katarina
AU  - Dikić, Jelena
AU  - Veljović, Đorđe
AU  - Đokić, Jovana
AU  - Anđić, Zoran
AU  - Jevtić, Sanja O.
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6243
AB  - Natural zeolite is a good sorbent for many cations due to its specific porous structure. The degree of sorption efficiency depends on the cation type and the availability of exchange positions in the zeolite lattice. The aim of this work is to
examine the synthesis possibility of a new adsorbent based on natural zeolite and hydroxyapatite. The adsorbent was prepared mechanochemically by using clinoptilolite-rich zeolite tuff from the Slanci deposit (Serbia) and hydroxyapatite
obtained by the hydrothermal process. The milling process was performed in a ball mill and optimized regarding contact time and milling speed. For the synthesis of zeolite/hydroxyapatite adsorbent (ZHAp), optimal values for these two parameters were 10 min and 250 rpm, respectively. The resulting sample ZHAp was characterized by X-ray powder diffraction, thermal analysis and scanning electron microscopy. Diffraction analysis of the ZHAp confirmed the presence of the most abundant mineral in zeolite tuff - clinoptilolite and hydroxyapatite. Needle-like crystals of hydroxyapatite on the clinoptilolite surface are observed in SEM images. Zeolite/hydroxyapatite sample is thermally stable at 800 °C. Adsorption properties of ZHAp were examined for nickel and chromium ions, towards which natural zeolite shows a low affinity. The presence of hydroxyapatite on the zeolite surface led to an increase in the adsorption capacity more than two times for both tested ions compared to the initial zeolite tuff.
PB  - Association of Metallurgical Engineers of Serbia
C3  - 5th Metallurgical & Materials Engineering Congress of South-East Europe MME SEE Congress 2023, Trebinje, Bosnia and Herzegovina 7-10th June 2023
T1  - Mechanochemical synthesis and characterization of the adsorbents based on natural zeolite and hydroxyapatite
UR  - https://hdl.handle.net/21.15107/rcub_cherry_6243
ER  - 

@conference{
author = "Sokić, Katarina and Dikić, Jelena and Veljović, Đorđe and Đokić, Jovana and Anđić, Zoran and Jevtić, Sanja O.",
year = "2023",
abstract = "Natural zeolite is a good sorbent for many cations due to its specific porous structure. The degree of sorption efficiency depends on the cation type and the availability of exchange positions in the zeolite lattice. The aim of this work is to
examine the synthesis possibility of a new adsorbent based on natural zeolite and hydroxyapatite. The adsorbent was prepared mechanochemically by using clinoptilolite-rich zeolite tuff from the Slanci deposit (Serbia) and hydroxyapatite
obtained by the hydrothermal process. The milling process was performed in a ball mill and optimized regarding contact time and milling speed. For the synthesis of zeolite/hydroxyapatite adsorbent (ZHAp), optimal values for these two parameters were 10 min and 250 rpm, respectively. The resulting sample ZHAp was characterized by X-ray powder diffraction, thermal analysis and scanning electron microscopy. Diffraction analysis of the ZHAp confirmed the presence of the most abundant mineral in zeolite tuff - clinoptilolite and hydroxyapatite. Needle-like crystals of hydroxyapatite on the clinoptilolite surface are observed in SEM images. Zeolite/hydroxyapatite sample is thermally stable at 800 °C. Adsorption properties of ZHAp were examined for nickel and chromium ions, towards which natural zeolite shows a low affinity. The presence of hydroxyapatite on the zeolite surface led to an increase in the adsorption capacity more than two times for both tested ions compared to the initial zeolite tuff.",
publisher = "Association of Metallurgical Engineers of Serbia",
journal = "5th Metallurgical & Materials Engineering Congress of South-East Europe MME SEE Congress 2023, Trebinje, Bosnia and Herzegovina 7-10th June 2023",
title = "Mechanochemical synthesis and characterization of the adsorbents based on natural zeolite and hydroxyapatite",
url = "https://hdl.handle.net/21.15107/rcub_cherry_6243"
}

Sokić, K., Dikić, J., Veljović, Đ., Đokić, J., Anđić, Z.,& Jevtić, S. O.. (2023). Mechanochemical synthesis and characterization of the adsorbents based on natural zeolite and hydroxyapatite. in 5th Metallurgical & Materials Engineering Congress of South-East Europe MME SEE Congress 2023, Trebinje, Bosnia and Herzegovina 7-10th June 2023
Association of Metallurgical Engineers of Serbia..
https://hdl.handle.net/21.15107/rcub_cherry_6243

Sokić K, Dikić J, Veljović Đ, Đokić J, Anđić Z, Jevtić SO. Mechanochemical synthesis and characterization of the adsorbents based on natural zeolite and hydroxyapatite. in 5th Metallurgical & Materials Engineering Congress of South-East Europe MME SEE Congress 2023, Trebinje, Bosnia and Herzegovina 7-10th June 2023. 2023;.
https://hdl.handle.net/21.15107/rcub_cherry_6243 .

Sokić, Katarina, Dikić, Jelena, Veljović, Đorđe, Đokić, Jovana, Anđić, Zoran, Jevtić, Sanja O., "Mechanochemical synthesis and characterization of the adsorbents based on natural zeolite and hydroxyapatite" in 5th Metallurgical & Materials Engineering Congress of South-East Europe MME SEE Congress 2023, Trebinje, Bosnia and Herzegovina 7-10th June 2023 (2023),
https://hdl.handle.net/21.15107/rcub_cherry_6243 .

TY  - CONF
AU  - Đokić, Jovana
AU  - Gajić, Nataša
AU  - Anđić, Dimitrije Z.
AU  - Kamberović, Željko
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6237
AB  - During the conventional roast–leach–electrolysis (RLE) zinc production process, precipitation of the jarosite-type compounds is widely used to remove iron and other metal impurities from the solution. Above mentioned compounds, with the general formula MFe3(SO4)2(OH)6, (M+=NH4, Na, K, Ag, etc.), in addition to iron, contain a high concentration of Pb, Cd, Cr, As, Zn, In, Ga, Ge as metal oxides and/or sulfates [1]. Consequently, jarosite is considered hazardous yet valuable waste [2]. In addition, every year around 6-7 million tonnes of jarosite waste is generated globally [3]. Due to large waste volumes and its chemical characteristics, jarosite requires a lot of storage space and monitoring. Unfortunately, this type of waste is often landfilled causing serious environmental problems and irreversible metal and value losses. Hence, an urgent solution for both managing and utilization/recycling is required, to face needs regarding ecological demands and circular economy goals.
In this paper, jarosite sludge, as a specific type of hazardous industrial waste, is used to investigate transformation to the targeted compounds through the comprehensive thermodynamic analysis and experimental roasting process tests. The roasting was conducted to transform iron into insoluble hematite (Fe2O3), valuable metals (Zn, Cu, and In) into water-soluble sulfates, and to keep Pb in the form of water-insoluble anglesite (PbSO4). The solid residue obtained after roasting was used in leaching tests to further evaluate the efficiency of the targeted phase transformations.
Theoretical considerations of chemical reactions and phase thermodynamics were performed using the HSC Chemistry v.9.2.3 software [4] to define potential chemical reactions, examine the feasibility of the target transformations, and set the limiting reaction parameters. Further, in the first part of the experimental work, the influence of the roasting process and reaction parameters on the transformation of jarosite sludge phases into target compounds was investigated. This included variations in the reaction time, temperature, and furnace atmosphere influence. The leaching conditions were kept constant (temperature of 25 °C, during 60 min, and solid to liquid ratio of 1/5) to determine the efficiency of phase transformations in the samples obtained by roasting. Changes in the chemical and mineralogical composition and microstructure were analyzed using different analytical methods, including XRD and SEM analysis.
According to the obtained results of the roasting process, it was determined that the phase transformation of jarosite sludge compounds into targeted insoluble hematite and water-soluble sulfates occurs at 730 °C, the time required is 60 min in the air (oxidizing) atmosphere of 1-2 [dm3/h]/kg of the input material, which is in accordance with the results of the theoretical indications. Also, it is experimentally confirmed that the introduction of sulfate into the roasting
 
atmosphere leads to the incomplete transformation of jarosite and the formation of the unwanted Fe2(SO4)3. Leaching results of the sample obtained by the abovementioned optimal roasting conditions show that only 4.5% of Fe is leached while the rest remains as solid targeted hematite. Also, more than 75% of In and more than 90% of other targeted metals (Cu and Zn) are leached, indicating the high efficiency of the roasting process. Phase transformation was confirmed by SEM analysis, showing that hexagonal crystals of jarosite, dominating in the starting material, were completely replaced with the globular microstructure of Fe2O3, in the roasted samples. SEM analysis of the leaching residue also confirmed the absence of the water-soluble sulfates and the presence of the anglesite as water-insoluble sulfate. The phase composition of the samples is confirmed by XRD analysis.
This research shows that the proposed process enables the recycling of jarosite through metal transformation and further utilization. The obtained products can be used in industry, while the metal ions can be selectively separated from the sulfate solution and returned to the production streams. This approach contributes to the utilization of jarosite, as hazardous waste, in order to obtain valuable metals, and generally reduces the negative environmental impact by decreasing the amount of disposed waste and reducing the need for primary exploitation.
PB  - Belgrade : Serbian Chemical Society
C3  - 9th Symposium Chemistry and Environmental Protection EnviroChem2023 with International Participation, Book of Abstracts, Kladovo, June 4-7, 2023
T1  - Jarosite sludge - utilization and valuable metals recovery applying roasting-leaching process
UR  - https://hdl.handle.net/21.15107/rcub_cherry_6237
ER  - 

@conference{
author = "Đokić, Jovana and Gajić, Nataša and Anđić, Dimitrije Z. and Kamberović, Željko",
year = "2023",
abstract = "During the conventional roast–leach–electrolysis (RLE) zinc production process, precipitation of the jarosite-type compounds is widely used to remove iron and other metal impurities from the solution. Above mentioned compounds, with the general formula MFe3(SO4)2(OH)6, (M+=NH4, Na, K, Ag, etc.), in addition to iron, contain a high concentration of Pb, Cd, Cr, As, Zn, In, Ga, Ge as metal oxides and/or sulfates [1]. Consequently, jarosite is considered hazardous yet valuable waste [2]. In addition, every year around 6-7 million tonnes of jarosite waste is generated globally [3]. Due to large waste volumes and its chemical characteristics, jarosite requires a lot of storage space and monitoring. Unfortunately, this type of waste is often landfilled causing serious environmental problems and irreversible metal and value losses. Hence, an urgent solution for both managing and utilization/recycling is required, to face needs regarding ecological demands and circular economy goals.
In this paper, jarosite sludge, as a specific type of hazardous industrial waste, is used to investigate transformation to the targeted compounds through the comprehensive thermodynamic analysis and experimental roasting process tests. The roasting was conducted to transform iron into insoluble hematite (Fe2O3), valuable metals (Zn, Cu, and In) into water-soluble sulfates, and to keep Pb in the form of water-insoluble anglesite (PbSO4). The solid residue obtained after roasting was used in leaching tests to further evaluate the efficiency of the targeted phase transformations.
Theoretical considerations of chemical reactions and phase thermodynamics were performed using the HSC Chemistry v.9.2.3 software [4] to define potential chemical reactions, examine the feasibility of the target transformations, and set the limiting reaction parameters. Further, in the first part of the experimental work, the influence of the roasting process and reaction parameters on the transformation of jarosite sludge phases into target compounds was investigated. This included variations in the reaction time, temperature, and furnace atmosphere influence. The leaching conditions were kept constant (temperature of 25 °C, during 60 min, and solid to liquid ratio of 1/5) to determine the efficiency of phase transformations in the samples obtained by roasting. Changes in the chemical and mineralogical composition and microstructure were analyzed using different analytical methods, including XRD and SEM analysis.
According to the obtained results of the roasting process, it was determined that the phase transformation of jarosite sludge compounds into targeted insoluble hematite and water-soluble sulfates occurs at 730 °C, the time required is 60 min in the air (oxidizing) atmosphere of 1-2 [dm3/h]/kg of the input material, which is in accordance with the results of the theoretical indications. Also, it is experimentally confirmed that the introduction of sulfate into the roasting
 
atmosphere leads to the incomplete transformation of jarosite and the formation of the unwanted Fe2(SO4)3. Leaching results of the sample obtained by the abovementioned optimal roasting conditions show that only 4.5% of Fe is leached while the rest remains as solid targeted hematite. Also, more than 75% of In and more than 90% of other targeted metals (Cu and Zn) are leached, indicating the high efficiency of the roasting process. Phase transformation was confirmed by SEM analysis, showing that hexagonal crystals of jarosite, dominating in the starting material, were completely replaced with the globular microstructure of Fe2O3, in the roasted samples. SEM analysis of the leaching residue also confirmed the absence of the water-soluble sulfates and the presence of the anglesite as water-insoluble sulfate. The phase composition of the samples is confirmed by XRD analysis.
This research shows that the proposed process enables the recycling of jarosite through metal transformation and further utilization. The obtained products can be used in industry, while the metal ions can be selectively separated from the sulfate solution and returned to the production streams. This approach contributes to the utilization of jarosite, as hazardous waste, in order to obtain valuable metals, and generally reduces the negative environmental impact by decreasing the amount of disposed waste and reducing the need for primary exploitation.",
publisher = "Belgrade : Serbian Chemical Society",
journal = "9th Symposium Chemistry and Environmental Protection EnviroChem2023 with International Participation, Book of Abstracts, Kladovo, June 4-7, 2023",
title = "Jarosite sludge - utilization and valuable metals recovery applying roasting-leaching process",
url = "https://hdl.handle.net/21.15107/rcub_cherry_6237"
}

Đokić, J., Gajić, N., Anđić, D. Z.,& Kamberović, Ž.. (2023). Jarosite sludge - utilization and valuable metals recovery applying roasting-leaching process. in 9th Symposium Chemistry and Environmental Protection EnviroChem2023 with International Participation, Book of Abstracts, Kladovo, June 4-7, 2023
Belgrade : Serbian Chemical Society..
https://hdl.handle.net/21.15107/rcub_cherry_6237

Đokić J, Gajić N, Anđić DZ, Kamberović Ž. Jarosite sludge - utilization and valuable metals recovery applying roasting-leaching process. in 9th Symposium Chemistry and Environmental Protection EnviroChem2023 with International Participation, Book of Abstracts, Kladovo, June 4-7, 2023. 2023;.
https://hdl.handle.net/21.15107/rcub_cherry_6237 .

Đokić, Jovana, Gajić, Nataša, Anđić, Dimitrije Z., Kamberović, Željko, "Jarosite sludge - utilization and valuable metals recovery applying roasting-leaching process" in 9th Symposium Chemistry and Environmental Protection EnviroChem2023 with International Participation, Book of Abstracts, Kladovo, June 4-7, 2023 (2023),
https://hdl.handle.net/21.15107/rcub_cherry_6237 .

TY  - CONF
AU  - Đokić, Jovana
AU  - Štulović, Marija
AU  - Korać, Marija
AU  - Anđić, Zoran
AU  - Kamberović, Željko
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6236
AB  - More than 90% of lead produced in Europe comes from secondary lead flows, of which 85% is attributed to waste lead-acid batteries (LAB). The main technological approach for LAB processing implies pyrometallurgy by which 100–400 kg of waste slag (WS) is generated per 1 ton of produced metallic lead. Due to recycling process parameters, generated WS has great potential for releasing toxic elements contributing to environmental pollution [1]. Namely, the most common flux in the recycling process is sodium-based (Na2CO3) when alkali lead waste slag (ALWS) is generated, characterized as hazardous due to its physical-chemical characteristics: high leachability, hygroscopic and pulverized nature and, ultimately, instability [2,3]. Therefore, ALWS treatment prior to disposal should be considered an integral part of waste LAB treatment systems. Immobilization of toxic elements contained in slag is crucial and can be achieved by stabilization/solidification processes (S/S) as one of the most widely used technologies in the treatment of heavy metal-containing wastes for final disposal or utilization.
In this research, ALWS generated in the waste LAB recycling is used to determine the S/S process efficiency as a function of the added binder amount (cement, in the range of 5 – 10 %), pre-treatment (the removal of water-soluble compounds), and activator addition (MgO). The liquid to solid (L/S) ratio was 1/4 in all S/S experiments. The basic parameters for the effectiveness assessments were compressive strength (UCS) and pollutants leaching (Method 1311 Toxicity characteristic leaching procedure, TCLP).
ALWS containing 3.5 Pb, 15.5 Na, 14.0 S, and 24.7 Fe was mixed with cement and water. The results of UCS showed that all produced solidificates exceeded the required value of 0.35 MPa [4], yet the mixture containing 7.5 % of the cement has the best mechanical properties (2.1 MPa). This sample was further analyzed and the TCLP results showed that the Pb concentration exceeds the limit values for stabilized slag (10.4 and 5 ppm, respectively). In the next set, ALWS was pre-treated by continuous rinser (30 ºC, 60 min, L/S 4). Obtained results of UCS (0.4 MPa) and TCLP (53.4 ppm) were unfavorable. The last set, besides the binder, included activator addition (MgO, 7.5 %) altogether with a high content of untreated ALWS (85 %). Analysis of the produced solidificates showed favorable and acceptable results (USC - 3.3 MPa, TCLP – Pb 4.5 ppm). 
Generally, in an alkaline slag-leaching solution lead precipitates as a complex mixture (PbO, Pb(OH)2, PbO×Pb(OH)2). Lead oxides are amphoteric and dissolve in an alkaline aqueous solution, leading to poor solidification. Also, lead present in surface coatings around cement grains prevents cement hydration. Simultaneously, the migration of lead to the surrounding water is promoted. The negative effect of the pre-treatment is a consequence of the sulfate ions absence, as well as the absence of the ettringite (Ca6Al2(SO4)3(OH)12×26H2O) and sulfate- AFm phases [5], which negatively affect the strength of the product. The addition of MgO benefits the S/S process through hydrotalcite-like phase formation ([M1-
2+M 3+(OH) ][A   n-×mH O], M2+=Mg, Zn, Ni, Fe; M3+=Al, Cr, Fe; A=CO 2-,
NO -, Cl-), a compound capable of metal adsorption, hence immobilization [6].
The conclusion is that, contrary to the pre-treatment process, the addition of MgO has an overall positive effect on the S/S process of ALSW, ensuring both mechanical and chemical stability. This ALWS solidificate, obtained through the S/S process by using MgO as an activator, is safe for disposal, according to environmental regulations.
PB  - Belgrade : Serbian Chemical Society
C3  - 9th Symposium Chemistry and Environmental Protection EnviroChem2023 with International Participation, Book of Abstracts, Kladovo, June 4-7, 2023
T1  - Stabilization/solidification process of alkali lead waste slag: influence of pretreatment and addition of selected additives
UR  - https://hdl.handle.net/21.15107/rcub_cherry_6236
ER  - 

@conference{
author = "Đokić, Jovana and Štulović, Marija and Korać, Marija and Anđić, Zoran and Kamberović, Željko",
year = "2023",
abstract = "More than 90% of lead produced in Europe comes from secondary lead flows, of which 85% is attributed to waste lead-acid batteries (LAB). The main technological approach for LAB processing implies pyrometallurgy by which 100–400 kg of waste slag (WS) is generated per 1 ton of produced metallic lead. Due to recycling process parameters, generated WS has great potential for releasing toxic elements contributing to environmental pollution [1]. Namely, the most common flux in the recycling process is sodium-based (Na2CO3) when alkali lead waste slag (ALWS) is generated, characterized as hazardous due to its physical-chemical characteristics: high leachability, hygroscopic and pulverized nature and, ultimately, instability [2,3]. Therefore, ALWS treatment prior to disposal should be considered an integral part of waste LAB treatment systems. Immobilization of toxic elements contained in slag is crucial and can be achieved by stabilization/solidification processes (S/S) as one of the most widely used technologies in the treatment of heavy metal-containing wastes for final disposal or utilization.
In this research, ALWS generated in the waste LAB recycling is used to determine the S/S process efficiency as a function of the added binder amount (cement, in the range of 5 – 10 %), pre-treatment (the removal of water-soluble compounds), and activator addition (MgO). The liquid to solid (L/S) ratio was 1/4 in all S/S experiments. The basic parameters for the effectiveness assessments were compressive strength (UCS) and pollutants leaching (Method 1311 Toxicity characteristic leaching procedure, TCLP).
ALWS containing 3.5 Pb, 15.5 Na, 14.0 S, and 24.7 Fe was mixed with cement and water. The results of UCS showed that all produced solidificates exceeded the required value of 0.35 MPa [4], yet the mixture containing 7.5 % of the cement has the best mechanical properties (2.1 MPa). This sample was further analyzed and the TCLP results showed that the Pb concentration exceeds the limit values for stabilized slag (10.4 and 5 ppm, respectively). In the next set, ALWS was pre-treated by continuous rinser (30 ºC, 60 min, L/S 4). Obtained results of UCS (0.4 MPa) and TCLP (53.4 ppm) were unfavorable. The last set, besides the binder, included activator addition (MgO, 7.5 %) altogether with a high content of untreated ALWS (85 %). Analysis of the produced solidificates showed favorable and acceptable results (USC - 3.3 MPa, TCLP – Pb 4.5 ppm). 
Generally, in an alkaline slag-leaching solution lead precipitates as a complex mixture (PbO, Pb(OH)2, PbO×Pb(OH)2). Lead oxides are amphoteric and dissolve in an alkaline aqueous solution, leading to poor solidification. Also, lead present in surface coatings around cement grains prevents cement hydration. Simultaneously, the migration of lead to the surrounding water is promoted. The negative effect of the pre-treatment is a consequence of the sulfate ions absence, as well as the absence of the ettringite (Ca6Al2(SO4)3(OH)12×26H2O) and sulfate- AFm phases [5], which negatively affect the strength of the product. The addition of MgO benefits the S/S process through hydrotalcite-like phase formation ([M1-
2+M 3+(OH) ][A   n-×mH O], M2+=Mg, Zn, Ni, Fe; M3+=Al, Cr, Fe; A=CO 2-,
NO -, Cl-), a compound capable of metal adsorption, hence immobilization [6].
The conclusion is that, contrary to the pre-treatment process, the addition of MgO has an overall positive effect on the S/S process of ALSW, ensuring both mechanical and chemical stability. This ALWS solidificate, obtained through the S/S process by using MgO as an activator, is safe for disposal, according to environmental regulations.",
publisher = "Belgrade : Serbian Chemical Society",
journal = "9th Symposium Chemistry and Environmental Protection EnviroChem2023 with International Participation, Book of Abstracts, Kladovo, June 4-7, 2023",
title = "Stabilization/solidification process of alkali lead waste slag: influence of pretreatment and addition of selected additives",
url = "https://hdl.handle.net/21.15107/rcub_cherry_6236"
}

Đokić, J., Štulović, M., Korać, M., Anđić, Z.,& Kamberović, Ž.. (2023). Stabilization/solidification process of alkali lead waste slag: influence of pretreatment and addition of selected additives. in 9th Symposium Chemistry and Environmental Protection EnviroChem2023 with International Participation, Book of Abstracts, Kladovo, June 4-7, 2023
Belgrade : Serbian Chemical Society..
https://hdl.handle.net/21.15107/rcub_cherry_6236

Đokić J, Štulović M, Korać M, Anđić Z, Kamberović Ž. Stabilization/solidification process of alkali lead waste slag: influence of pretreatment and addition of selected additives. in 9th Symposium Chemistry and Environmental Protection EnviroChem2023 with International Participation, Book of Abstracts, Kladovo, June 4-7, 2023. 2023;.
https://hdl.handle.net/21.15107/rcub_cherry_6236 .

Đokić, Jovana, Štulović, Marija, Korać, Marija, Anđić, Zoran, Kamberović, Željko, "Stabilization/solidification process of alkali lead waste slag: influence of pretreatment and addition of selected additives" in 9th Symposium Chemistry and Environmental Protection EnviroChem2023 with International Participation, Book of Abstracts, Kladovo, June 4-7, 2023 (2023),
https://hdl.handle.net/21.15107/rcub_cherry_6236 .

TY  - JOUR
AU  - Nikolić, Vesna D.
AU  - Đokić, Jovana M.
AU  - Dinić, Denis P.
AU  - Marinković, Aleksandar M.
AU  - Jevtić, Sanja O.
AU  - Anđić, Zoran M.
AU  - Kamberović, Željko J.
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6235
AB  - Porozna keramika sa industrijskog aspekta predstavlja značajan materijal, međutim, za njenu pripremu se još uvek traže ekonomski i tehnološki prihvatljiva rešenja. Kontrola poroznosti predstavlja ključan korak u postizanju željenih svojstava za određenu primenu. U cilju dobijanja multiporozne keramike u ovom radu korišćena je kaolinska glina i polistirenske perle kao organska žrtvena faza. Uzorci su nakon mešanja sinterovani na 1050 oC tokom 1 h. Karakterizacija je obuhvatila infracrvenu spektroskopiju sa Furijeovom transformacijom (FTIR), 
 kenirajuću elektronsku mikroskopiju (SEM), rendgensku difrakcionu analizu (XRPD), elementnu CHNS analizu i ispitivanje pritisne čvrstoće. Analiza dobijenih rezultata pokazala je da se hijerarhijski uređena, multiporozna keramika, odgovarajućih mehaničkih svojstava može pripremiti u prisustvu organske komponente čijim sagorevanjem tokom sinterovanja zaostaju pore različitih dimenzija.
AB  - From an industrial point of view, porous ceramics represent an important material, however, economically and technologically acceptable solutions are still being sought for its preparation. Porosity control is a key step in achieving the desired properties for a specific application. In order to obtain multiporous ceramics, in this work, kaolin clay and polystyrene beads were used as organic sacrificial phase. After mixing, the samples were sintered at 1050 oC for 1 h. Characterization included Fourier transform infrared spectroscopy (FTIR), scanning electron microscopy (SEM), X-ray diffraction analysis (XRPD), elemental CHNS analysis and compressive strength investigations. The analysis of the obtained results showed that hierarchically ordered, multiporous ceramics, with appropriate mechanical properties can be prepared in the presence of an organic component whose burnout during sintering leaves behind pores of different dimensions.
PB  - Beograd : Savez inženjera i tehničara Srbije
T2  - Tehnika - Novi materijali
T1  - Sinteza inovativnih keramičkih sorbenata i nosača katalizatora hijerarhijske poroznosti
VL  - 32
IS  - 3
SP  - 269
EP  - 273
DO  - 10.5937/tehnika2303269K
ER  - 

@article{
author = "Nikolić, Vesna D. and Đokić, Jovana M. and Dinić, Denis P. and Marinković, Aleksandar M. and Jevtić, Sanja O. and Anđić, Zoran M. and Kamberović, Željko J.",
year = "2023",
abstract = "Porozna keramika sa industrijskog aspekta predstavlja značajan materijal, međutim, za njenu pripremu se još uvek traže ekonomski i tehnološki prihvatljiva rešenja. Kontrola poroznosti predstavlja ključan korak u postizanju željenih svojstava za određenu primenu. U cilju dobijanja multiporozne keramike u ovom radu korišćena je kaolinska glina i polistirenske perle kao organska žrtvena faza. Uzorci su nakon mešanja sinterovani na 1050 oC tokom 1 h. Karakterizacija je obuhvatila infracrvenu spektroskopiju sa Furijeovom transformacijom (FTIR), 
 kenirajuću elektronsku mikroskopiju (SEM), rendgensku difrakcionu analizu (XRPD), elementnu CHNS analizu i ispitivanje pritisne čvrstoće. Analiza dobijenih rezultata pokazala je da se hijerarhijski uređena, multiporozna keramika, odgovarajućih mehaničkih svojstava može pripremiti u prisustvu organske komponente čijim sagorevanjem tokom sinterovanja zaostaju pore različitih dimenzija., From an industrial point of view, porous ceramics represent an important material, however, economically and technologically acceptable solutions are still being sought for its preparation. Porosity control is a key step in achieving the desired properties for a specific application. In order to obtain multiporous ceramics, in this work, kaolin clay and polystyrene beads were used as organic sacrificial phase. After mixing, the samples were sintered at 1050 oC for 1 h. Characterization included Fourier transform infrared spectroscopy (FTIR), scanning electron microscopy (SEM), X-ray diffraction analysis (XRPD), elemental CHNS analysis and compressive strength investigations. The analysis of the obtained results showed that hierarchically ordered, multiporous ceramics, with appropriate mechanical properties can be prepared in the presence of an organic component whose burnout during sintering leaves behind pores of different dimensions.",
publisher = "Beograd : Savez inženjera i tehničara Srbije",
journal = "Tehnika - Novi materijali",
title = "Sinteza inovativnih keramičkih sorbenata i nosača katalizatora hijerarhijske poroznosti",
volume = "32",
number = "3",
pages = "269-273",
doi = "10.5937/tehnika2303269K"
}

Nikolić, V. D., Đokić, J. M., Dinić, D. P., Marinković, A. M., Jevtić, S. O., Anđić, Z. M.,& Kamberović, Ž. J.. (2023). Sinteza inovativnih keramičkih sorbenata i nosača katalizatora hijerarhijske poroznosti. in Tehnika - Novi materijali
Beograd : Savez inženjera i tehničara Srbije., 32(3), 269-273.
https://doi.org/10.5937/tehnika2303269K

Nikolić VD, Đokić JM, Dinić DP, Marinković AM, Jevtić SO, Anđić ZM, Kamberović ŽJ. Sinteza inovativnih keramičkih sorbenata i nosača katalizatora hijerarhijske poroznosti. in Tehnika - Novi materijali. 2023;32(3):269-273.
doi:10.5937/tehnika2303269K .

Nikolić, Vesna D., Đokić, Jovana M., Dinić, Denis P., Marinković, Aleksandar M., Jevtić, Sanja O., Anđić, Zoran M., Kamberović, Željko J., "Sinteza inovativnih keramičkih sorbenata i nosača katalizatora hijerarhijske poroznosti" in Tehnika - Novi materijali, 32, no. 3 (2023):269-273,
https://doi.org/10.5937/tehnika2303269K . .

TY  - CONF
AU  - Dabić Zagorac, Dragana
AU  - Pavlović, Aleksandra
AU  - Jakanovski, Mihajlo V.
AU  - Fotirić Akšić, Milica
AU  - Meland, Mekjell
AU  - Natić, Maja
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6274
AB  - European plum (Prunus domestica L.) is one the most important temperate fruit species,
especially in Europe and southwest Asia. Plums are considered as a functional food because
of the high content of bioactive compounds such as dietary fiber, sugars, phenolic
compounds, and minerals. Plum production in Norway is located in the fjord districts of the
In most cases, levels of nutrients are altered by the genotype, cultivation techniques and preharvest
conditions. Therefore, the aim of this work was to investigate influence of
geographical and botanical origin on chemical composition of organic cultivated Norwegian
plum fruits. Besides aroma, fruit color and firmness, sugar content is one of the main traits
that influence fruit taste and one of the main benchmarks. A total of eight sugars and two
sugar alcohols were quantified in 30 investigated plum samples. The most abundant sugar in
all tested samples was glucose, followed by fructose and sucrose. Significant differences in
the content of sugars and sugar alcohols were found among the examined samples. In
investigated plum, 24 mineral elements were determined. Four macro-elements were
quantified in larger amounts: potassium, phosphorus, magnesium, and calcium. Dominant
mineral in all investigated plums was K (10922 45002 mg kg-1). The contents of toxic
elements (mercury, lead, arsenic, and cadmium) were below the limit of quantification
(allowable concentration). These findings could be useful as a reference for selecting the
plum and cultivar breeding for each location.
C3  - XIV International Scientific Agriculture Symposium "Agrosym 2023"
T1  - Variation of nutrients in plums organically grown in Norway
UR  - https://hdl.handle.net/21.15107/rcub_cherry_6274
ER  - 

@conference{
author = "Dabić Zagorac, Dragana and Pavlović, Aleksandra and Jakanovski, Mihajlo V. and Fotirić Akšić, Milica and Meland, Mekjell and Natić, Maja",
year = "2023",
abstract = "European plum (Prunus domestica L.) is one the most important temperate fruit species,
especially in Europe and southwest Asia. Plums are considered as a functional food because
of the high content of bioactive compounds such as dietary fiber, sugars, phenolic
compounds, and minerals. Plum production in Norway is located in the fjord districts of the
In most cases, levels of nutrients are altered by the genotype, cultivation techniques and preharvest
conditions. Therefore, the aim of this work was to investigate influence of
geographical and botanical origin on chemical composition of organic cultivated Norwegian
plum fruits. Besides aroma, fruit color and firmness, sugar content is one of the main traits
that influence fruit taste and one of the main benchmarks. A total of eight sugars and two
sugar alcohols were quantified in 30 investigated plum samples. The most abundant sugar in
all tested samples was glucose, followed by fructose and sucrose. Significant differences in
the content of sugars and sugar alcohols were found among the examined samples. In
investigated plum, 24 mineral elements were determined. Four macro-elements were
quantified in larger amounts: potassium, phosphorus, magnesium, and calcium. Dominant
mineral in all investigated plums was K (10922 45002 mg kg-1). The contents of toxic
elements (mercury, lead, arsenic, and cadmium) were below the limit of quantification
(allowable concentration). These findings could be useful as a reference for selecting the
plum and cultivar breeding for each location.",
journal = "XIV International Scientific Agriculture Symposium "Agrosym 2023"",
title = "Variation of nutrients in plums organically grown in Norway",
url = "https://hdl.handle.net/21.15107/rcub_cherry_6274"
}

Dabić Zagorac, D., Pavlović, A., Jakanovski, M. V., Fotirić Akšić, M., Meland, M.,& Natić, M.. (2023). Variation of nutrients in plums organically grown in Norway. in XIV International Scientific Agriculture Symposium "Agrosym 2023".
https://hdl.handle.net/21.15107/rcub_cherry_6274

Dabić Zagorac D, Pavlović A, Jakanovski MV, Fotirić Akšić M, Meland M, Natić M. Variation of nutrients in plums organically grown in Norway. in XIV International Scientific Agriculture Symposium "Agrosym 2023". 2023;.
https://hdl.handle.net/21.15107/rcub_cherry_6274 .

Dabić Zagorac, Dragana, Pavlović, Aleksandra, Jakanovski, Mihajlo V., Fotirić Akšić, Milica, Meland, Mekjell, Natić, Maja, "Variation of nutrients in plums organically grown in Norway" in XIV International Scientific Agriculture Symposium "Agrosym 2023" (2023),
https://hdl.handle.net/21.15107/rcub_cherry_6274 .

TY  - CHAP
AU  - Rabrenović, Biljana B.
AU  - Natić, Maja
AU  - Dabić Zagorac, Dragana
AU  - Meland, Mekjell
AU  - Fotirić Akšić, Milica
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6192
AB  - Persian walnut (or English walnut) growing dates back to 7000 BC in Persia, a gene center of Juglans regia L. The top leading countries in walnut production are China, the USA, and Iran accounting for ~75% of world production. Nuts are an essential component in human nutrition because their consumption provides the required amount of energy (720 kcal per 100 g of fruits), unsaturated fatty acids, carbohydrates, proteins, fibers, sterols, tocopherols, minerals (K, P, Ca, Mg, and Na), volatiles, and other bioactive constituents. In addition, walnut kernels are rich in oil (50–70%) and protein, depending on the cultivar, location, and irrigation rate. Although mostly consumed raw, walnut kernels are increasingly processed by cold pressing into light yellow edible oil used in foods as flavoring, like salad dressings or cooking. Walnut oil is especially valued for its high content of essential fatty acids (linoleic and linolenic acids) and micronutrients such as phytosterols, squalene, and other tree nut oils polyphenols, and tocopherols. As by-products, both shell and cold-pressed cake from walnut that remains after the cold pressing process of oil can be used in various ways (food, cosmetics, pharmaceutical products, or textile industry). Especially residual walnut press cake is practical when used in food and in pharmacy, mostly integrated into other products. The reason for treating residual cake as a value-added product lies in the fact that defatted cake is generally rich in polar phenolic compounds and, as a source of natural antioxidants, is expected to show significant antioxidant activity. The most abundant polyphenols found in walnut oil cake are hydrolyzable tannins. In addition, press cake is rich in dietary fiber, protein, residual oil, polyunsaturated fatty acids, and tocopherol, all considered health-enhancing components. Therefore, by using walnut oil cake as a low-cost product, many aspects connected with the valorization of food wastes are covered, such as consumers' dietary habits, economy, and environmental protection. © 2023, The Author(s), under exclusive license to Springer Nature Switzerland AG.
PB  - Springer
T2  - Reference Series in Phytochemistry
T1  - Bioactive Phytochemicals from Walnut (Juglans spp.) Oil Processing By-products
SP  - 537
EP  - 557
DO  - 10.1007/978-3-030-91381-6_25
ER  - 

@inbook{
author = "Rabrenović, Biljana B. and Natić, Maja and Dabić Zagorac, Dragana and Meland, Mekjell and Fotirić Akšić, Milica",
year = "2023",
abstract = "Persian walnut (or English walnut) growing dates back to 7000 BC in Persia, a gene center of Juglans regia L. The top leading countries in walnut production are China, the USA, and Iran accounting for ~75% of world production. Nuts are an essential component in human nutrition because their consumption provides the required amount of energy (720 kcal per 100 g of fruits), unsaturated fatty acids, carbohydrates, proteins, fibers, sterols, tocopherols, minerals (K, P, Ca, Mg, and Na), volatiles, and other bioactive constituents. In addition, walnut kernels are rich in oil (50–70%) and protein, depending on the cultivar, location, and irrigation rate. Although mostly consumed raw, walnut kernels are increasingly processed by cold pressing into light yellow edible oil used in foods as flavoring, like salad dressings or cooking. Walnut oil is especially valued for its high content of essential fatty acids (linoleic and linolenic acids) and micronutrients such as phytosterols, squalene, and other tree nut oils polyphenols, and tocopherols. As by-products, both shell and cold-pressed cake from walnut that remains after the cold pressing process of oil can be used in various ways (food, cosmetics, pharmaceutical products, or textile industry). Especially residual walnut press cake is practical when used in food and in pharmacy, mostly integrated into other products. The reason for treating residual cake as a value-added product lies in the fact that defatted cake is generally rich in polar phenolic compounds and, as a source of natural antioxidants, is expected to show significant antioxidant activity. The most abundant polyphenols found in walnut oil cake are hydrolyzable tannins. In addition, press cake is rich in dietary fiber, protein, residual oil, polyunsaturated fatty acids, and tocopherol, all considered health-enhancing components. Therefore, by using walnut oil cake as a low-cost product, many aspects connected with the valorization of food wastes are covered, such as consumers' dietary habits, economy, and environmental protection. © 2023, The Author(s), under exclusive license to Springer Nature Switzerland AG.",
publisher = "Springer",
journal = "Reference Series in Phytochemistry",
booktitle = "Bioactive Phytochemicals from Walnut (Juglans spp.) Oil Processing By-products",
pages = "537-557",
doi = "10.1007/978-3-030-91381-6_25"
}

Rabrenović, B. B., Natić, M., Dabić Zagorac, D., Meland, M.,& Fotirić Akšić, M.. (2023). Bioactive Phytochemicals from Walnut (Juglans spp.) Oil Processing By-products. in Reference Series in Phytochemistry
Springer., 537-557.
https://doi.org/10.1007/978-3-030-91381-6_25

Rabrenović BB, Natić M, Dabić Zagorac D, Meland M, Fotirić Akšić M. Bioactive Phytochemicals from Walnut (Juglans spp.) Oil Processing By-products. in Reference Series in Phytochemistry. 2023;:537-557.
doi:10.1007/978-3-030-91381-6_25 .

Rabrenović, Biljana B., Natić, Maja, Dabić Zagorac, Dragana, Meland, Mekjell, Fotirić Akšić, Milica, "Bioactive Phytochemicals from Walnut (Juglans spp.) Oil Processing By-products" in Reference Series in Phytochemistry (2023):537-557,
https://doi.org/10.1007/978-3-030-91381-6_25 . .

TY  - CHAP
AU  - Ćirić, Ivanka
AU  - Sredojević, Milica
AU  - Dabić Zagorac, Dragana
AU  - Fotirić-Akšić, Milica
AU  - Meland, Mekjell
AU  - Natić, Maja
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6191
AB  - Berry fruits (such as strawberry – Fragaria × ananassa, raspberry – Rubus idaeus, blackberry – Rubus fruticosus, currants – Ribes sp., blueberry – Vaccinium sp., and many others) are known for their health benefits due to their richness in sugars, acids, vitamins, minerals, phenolics, and other nutrients. However, their contents are influenced by various factors, such as species, berry cultivar, ripeness, geographical origin, and growing conditions, and the type of extraction and processing of raw seed material. Generally, the berry industry for juice and fruit-wine production produces vast amounts of by-products (mostly seeds). Since berry seeds contain lipids, these by-products are very interesting as a raw material for oil production. As berry seed oil production generates certain waste, strategies towards reducing and valorizing need to be developed. Unlike beery fruits and berry seed oil, whose composition has been tested many times so far, berry seed oil by-products were the subject of a small number of published papers. Due to chemical richness and heterogeneity, it is expected that berry seed oil by-products to be promising natural bio-resource. Still, it is necessary to consider how many other biologically valuable compounds remain in seed waste. © 2023, The Author(s), under exclusive license to Springer Nature Switzerland AG.
PB  - Springer
T2  - Reference Series in Phytochemistry
T1  - Bioactive Phytochemicals from Berries Seed Oil Processing By-products
SP  - 431
EP  - 453
DO  - 10.1007/978-3-030-91381-6_19
ER  - 

@inbook{
author = "Ćirić, Ivanka and Sredojević, Milica and Dabić Zagorac, Dragana and Fotirić-Akšić, Milica and Meland, Mekjell and Natić, Maja",
year = "2023",
abstract = "Berry fruits (such as strawberry – Fragaria × ananassa, raspberry – Rubus idaeus, blackberry – Rubus fruticosus, currants – Ribes sp., blueberry – Vaccinium sp., and many others) are known for their health benefits due to their richness in sugars, acids, vitamins, minerals, phenolics, and other nutrients. However, their contents are influenced by various factors, such as species, berry cultivar, ripeness, geographical origin, and growing conditions, and the type of extraction and processing of raw seed material. Generally, the berry industry for juice and fruit-wine production produces vast amounts of by-products (mostly seeds). Since berry seeds contain lipids, these by-products are very interesting as a raw material for oil production. As berry seed oil production generates certain waste, strategies towards reducing and valorizing need to be developed. Unlike beery fruits and berry seed oil, whose composition has been tested many times so far, berry seed oil by-products were the subject of a small number of published papers. Due to chemical richness and heterogeneity, it is expected that berry seed oil by-products to be promising natural bio-resource. Still, it is necessary to consider how many other biologically valuable compounds remain in seed waste. © 2023, The Author(s), under exclusive license to Springer Nature Switzerland AG.",
publisher = "Springer",
journal = "Reference Series in Phytochemistry",
booktitle = "Bioactive Phytochemicals from Berries Seed Oil Processing By-products",
pages = "431-453",
doi = "10.1007/978-3-030-91381-6_19"
}

Ćirić, I., Sredojević, M., Dabić Zagorac, D., Fotirić-Akšić, M., Meland, M.,& Natić, M.. (2023). Bioactive Phytochemicals from Berries Seed Oil Processing By-products. in Reference Series in Phytochemistry
Springer., 431-453.
https://doi.org/10.1007/978-3-030-91381-6_19

Ćirić I, Sredojević M, Dabić Zagorac D, Fotirić-Akšić M, Meland M, Natić M. Bioactive Phytochemicals from Berries Seed Oil Processing By-products. in Reference Series in Phytochemistry. 2023;:431-453.
doi:10.1007/978-3-030-91381-6_19 .

Ćirić, Ivanka, Sredojević, Milica, Dabić Zagorac, Dragana, Fotirić-Akšić, Milica, Meland, Mekjell, Natić, Maja, "Bioactive Phytochemicals from Berries Seed Oil Processing By-products" in Reference Series in Phytochemistry (2023):431-453,
https://doi.org/10.1007/978-3-030-91381-6_19 . .

TY  - GEN
AU  - Beškoski, Vladimir
AU  - Lješević, Marija
AU  - Lončarević, Branka
AU  - Božić, Tatjana T.
AU  - Relić, Dubravka
AU  - Vujisić, Ljubodrag V.
AU  - Gruden-Pavlović, Maja
AU  - Lugonja, Nikoleta
AU  - Jiménez, Begoña
AU  - Colomer Vidal, Pere
AU  - Muñoz Arnanz, Juan
AU  - Battaglia, Fabienne
AU  - Crampon, Marc
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6048
AB  - Per- and polyfluoroalkyl substances (PFAS) are a group of synthetic chemicals that have been widely used in various industrial and consumer products due to their unique properties, such as oil and water repellency, thermal stability, and durability. However, the persistence and mobility of these chemicals in the environment have raised concerns about their potential adverse effects on human health and the environment. PFAS have been detected on a global scale in various environmental media, such as soil, water, air, and biota. As a country undergoing economic development and transition, Serbia faces the challenge of managing and addressing the PFAS contamination in its environment. This challenge requires a comprehensive and science-based strategy that can effectively reduce the exposure and risks of PFAS to human health and the environment. This document aims to provide a scientific strategy for solving the PFAS challenge in Serbia. Firstly, it is important to acknowledge that PFAS are persistent and bioaccumulative in the environment, which means that they do not break down easily and can accumulate in the food chain, posing a long-term risk to human health and the environment. Therefore, a precautionary approach is necessary to minimize the exposure and risks of PFAS. International experience and cooperation are very important for developing an effective scientifc strategy for addressing the PFAS challenge in Serbia. PFAS are a global issue, and many countries have already implemented measures to manage and reduce the exposure and risks of PFAS. Therefore, it is important to draw on international experience and best practices when developing the strategy for Serbia. International experience can provide valuable insights into the sources, pathways, and fate of PFAS, as well as the e"ectiveness of various risk management measures. For example, the United States, Canada, and some European countries have established regulatory frameworks for PFAS, which can serve as a model for Serbia. Other countries have implemented remediation measures for contaminated sites, which can provide valuable insights for selecting appropriate remediation technologies in Serbia. Moreover, international experience can provide access to the latest scientific knowledge, methods, and technologies for assessing and managing PFAS contamination. For example, international organizations such as the United Nations Environment Programme (UNEP) and the Organization for Economic Co-operation and Development (OECD) have developed guidance documents and tools for assessing and managing PFAS contamination. The scientific strategy for solving the PFAS challenge in Serbia is based on a thorough understanding of the sources, pathways, and fate of PFAS in the environment. It is also based on a comprehensive and systematic approach, including risk assessment, monitoring, regulation, remediation, and communication. This strategy is tailored to the specific context and needs of Serbia. It is based on the latest scientifc knowledge and practical experience from other countries and regions, focusing on the European Union, USA, China and Japan. The cultural, social, economic, and political factors can affect the implementation and effectiveness of the strategy, and therefore, the strategy is developed through a collaborative and participatory process involving stakeholders from different sectors and levels. The international experience provided helpful guidance and lessons learned, but ultimately, the strategy is based on local knowledge, priorities, and capacities. By implementing this strategy, we aim to contribute to that Serbia can protect its citizens and environment from the potential harm of PFAS and achieve sustainable development.
PB  - University of Belgrade – Faculty of Chemistry
T1  - Scientifc Strategy for PFAS Analysis and Bioremediation at UBFC  (2023-2033)
UR  - https://hdl.handle.net/21.15107/rcub_cherry_6048
ER  - 

@misc{
author = "Beškoski, Vladimir and Lješević, Marija and Lončarević, Branka and Božić, Tatjana T. and Relić, Dubravka and Vujisić, Ljubodrag V. and Gruden-Pavlović, Maja and Lugonja, Nikoleta and Jiménez, Begoña and Colomer Vidal, Pere and Muñoz Arnanz, Juan and Battaglia, Fabienne and Crampon, Marc",
year = "2023",
abstract = "Per- and polyfluoroalkyl substances (PFAS) are a group of synthetic chemicals that have been widely used in various industrial and consumer products due to their unique properties, such as oil and water repellency, thermal stability, and durability. However, the persistence and mobility of these chemicals in the environment have raised concerns about their potential adverse effects on human health and the environment. PFAS have been detected on a global scale in various environmental media, such as soil, water, air, and biota. As a country undergoing economic development and transition, Serbia faces the challenge of managing and addressing the PFAS contamination in its environment. This challenge requires a comprehensive and science-based strategy that can effectively reduce the exposure and risks of PFAS to human health and the environment. This document aims to provide a scientific strategy for solving the PFAS challenge in Serbia. Firstly, it is important to acknowledge that PFAS are persistent and bioaccumulative in the environment, which means that they do not break down easily and can accumulate in the food chain, posing a long-term risk to human health and the environment. Therefore, a precautionary approach is necessary to minimize the exposure and risks of PFAS. International experience and cooperation are very important for developing an effective scientifc strategy for addressing the PFAS challenge in Serbia. PFAS are a global issue, and many countries have already implemented measures to manage and reduce the exposure and risks of PFAS. Therefore, it is important to draw on international experience and best practices when developing the strategy for Serbia. International experience can provide valuable insights into the sources, pathways, and fate of PFAS, as well as the e"ectiveness of various risk management measures. For example, the United States, Canada, and some European countries have established regulatory frameworks for PFAS, which can serve as a model for Serbia. Other countries have implemented remediation measures for contaminated sites, which can provide valuable insights for selecting appropriate remediation technologies in Serbia. Moreover, international experience can provide access to the latest scientific knowledge, methods, and technologies for assessing and managing PFAS contamination. For example, international organizations such as the United Nations Environment Programme (UNEP) and the Organization for Economic Co-operation and Development (OECD) have developed guidance documents and tools for assessing and managing PFAS contamination. The scientific strategy for solving the PFAS challenge in Serbia is based on a thorough understanding of the sources, pathways, and fate of PFAS in the environment. It is also based on a comprehensive and systematic approach, including risk assessment, monitoring, regulation, remediation, and communication. This strategy is tailored to the specific context and needs of Serbia. It is based on the latest scientifc knowledge and practical experience from other countries and regions, focusing on the European Union, USA, China and Japan. The cultural, social, economic, and political factors can affect the implementation and effectiveness of the strategy, and therefore, the strategy is developed through a collaborative and participatory process involving stakeholders from different sectors and levels. The international experience provided helpful guidance and lessons learned, but ultimately, the strategy is based on local knowledge, priorities, and capacities. By implementing this strategy, we aim to contribute to that Serbia can protect its citizens and environment from the potential harm of PFAS and achieve sustainable development.",
publisher = "University of Belgrade – Faculty of Chemistry",
title = "Scientifc Strategy for PFAS Analysis and Bioremediation at UBFC  (2023-2033)",
url = "https://hdl.handle.net/21.15107/rcub_cherry_6048"
}

Beškoski, V., Lješević, M., Lončarević, B., Božić, T. T., Relić, D., Vujisić, L. V., Gruden-Pavlović, M., Lugonja, N., Jiménez, B., Colomer Vidal, P., Muñoz Arnanz, J., Battaglia, F.,& Crampon, M.. (2023). Scientifc Strategy for PFAS Analysis and Bioremediation at UBFC  (2023-2033). 
University of Belgrade – Faculty of Chemistry..
https://hdl.handle.net/21.15107/rcub_cherry_6048

Beškoski V, Lješević M, Lončarević B, Božić TT, Relić D, Vujisić LV, Gruden-Pavlović M, Lugonja N, Jiménez B, Colomer Vidal P, Muñoz Arnanz J, Battaglia F, Crampon M. Scientifc Strategy for PFAS Analysis and Bioremediation at UBFC  (2023-2033). 2023;.
https://hdl.handle.net/21.15107/rcub_cherry_6048 .

Beškoski, Vladimir, Lješević, Marija, Lončarević, Branka, Božić, Tatjana T., Relić, Dubravka, Vujisić, Ljubodrag V., Gruden-Pavlović, Maja, Lugonja, Nikoleta, Jiménez, Begoña, Colomer Vidal, Pere, Muñoz Arnanz, Juan, Battaglia, Fabienne, Crampon, Marc, "Scientifc Strategy for PFAS Analysis and Bioremediation at UBFC  (2023-2033)" (2023),
https://hdl.handle.net/21.15107/rcub_cherry_6048 .

TY  - JOUR
AU  - Kostić, Aleksandar Ž.
AU  - Milinčić, Danijel D.
AU  - Špirović Trifunović, Bojana
AU  - Nedić, Nebojša
AU  - Gašić, Uroš M.
AU  - Tešić, Živoslav Lj.
AU  - Stanojević, Sladjana P.
AU  - Pešić, Mirjana B.
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6286
AB  - The aim of this study was to compile a detailed phytochemical profile and assess the antioxidant properties of bee-collected pollen (PBP) obtained from corn poppy (Papaver rhoeas L.) plants. To achieve this, a lipid fraction was prepared for quantifying fatty acids using GC-FID. Extractable and alkaline-hydrolysable PBP fractions (obtained from a defatted sample) were used to determine the qualitative and quantitative profiles of phenolic compounds, phenylamides and alkaloids using UHPLC/Q-ToF-MS. Additionally, various spectrophotometric assays (TAC, FRP, CUPRAC, DPPH⦁) were conducted to evaluate the antioxidant properties. Phenolic compounds were more present in the extractable fraction than in the alkaline-hydrolysable fraction. Luteolin was the predominant compound in the extractable fraction, followed by tricetin and various derivatives of kaempferol. This study presents one of the first reports on the quantification of tricetin aglycone outside the Myrtaceae plant family. The alkaline-hydrolysable fraction exhibited a different phenolic profile, with a significantly lower amount of phenolics. Kaempferol/derivatives, specific compounds like ferulic and 5-carboxyvanillic acids, and (epi)catechin 3-O-gallate were the predominant compounds in this fraction. Regarding phenylamides, the extractable fraction demonstrated a diverse range of these bioactive compounds, with a notable abundance of different spermine derivatives. In contrast, the hydrolysable fraction contained six spermine derivatives and one spermidine derivative. The examined fractions also revealed the presence of seventeen different alkaloids, belonging to the benzylisoquinoline, berberine and isoquinoline classes. The fatty-acid profile confirmed the prevalence of unsaturated fatty acids. Furthermore, both fractions exhibited significant antioxidant activity, with the extractable fraction showing particularly high activity. Among the assays conducted, the CUPRAC assay highlighted the exceptional ability of PBP’s bioactive compounds to reduce cupric ions.
T2  - Antioxidants
T2  - Antioxidants
T1  - Monofloral Corn Poppy Bee-Collected Pollen—A Detailed Insight into Its Phytochemical Composition and Antioxidant Properties
VL  - 12
IS  - 7
SP  - 1424
DO  - 10.3390/antiox12071424
ER  - 

@article{
author = "Kostić, Aleksandar Ž. and Milinčić, Danijel D. and Špirović Trifunović, Bojana and Nedić, Nebojša and Gašić, Uroš M. and Tešić, Živoslav Lj. and Stanojević, Sladjana P. and Pešić, Mirjana B.",
year = "2023",
abstract = "The aim of this study was to compile a detailed phytochemical profile and assess the antioxidant properties of bee-collected pollen (PBP) obtained from corn poppy (Papaver rhoeas L.) plants. To achieve this, a lipid fraction was prepared for quantifying fatty acids using GC-FID. Extractable and alkaline-hydrolysable PBP fractions (obtained from a defatted sample) were used to determine the qualitative and quantitative profiles of phenolic compounds, phenylamides and alkaloids using UHPLC/Q-ToF-MS. Additionally, various spectrophotometric assays (TAC, FRP, CUPRAC, DPPH⦁) were conducted to evaluate the antioxidant properties. Phenolic compounds were more present in the extractable fraction than in the alkaline-hydrolysable fraction. Luteolin was the predominant compound in the extractable fraction, followed by tricetin and various derivatives of kaempferol. This study presents one of the first reports on the quantification of tricetin aglycone outside the Myrtaceae plant family. The alkaline-hydrolysable fraction exhibited a different phenolic profile, with a significantly lower amount of phenolics. Kaempferol/derivatives, specific compounds like ferulic and 5-carboxyvanillic acids, and (epi)catechin 3-O-gallate were the predominant compounds in this fraction. Regarding phenylamides, the extractable fraction demonstrated a diverse range of these bioactive compounds, with a notable abundance of different spermine derivatives. In contrast, the hydrolysable fraction contained six spermine derivatives and one spermidine derivative. The examined fractions also revealed the presence of seventeen different alkaloids, belonging to the benzylisoquinoline, berberine and isoquinoline classes. The fatty-acid profile confirmed the prevalence of unsaturated fatty acids. Furthermore, both fractions exhibited significant antioxidant activity, with the extractable fraction showing particularly high activity. Among the assays conducted, the CUPRAC assay highlighted the exceptional ability of PBP’s bioactive compounds to reduce cupric ions.",
journal = "Antioxidants, Antioxidants",
title = "Monofloral Corn Poppy Bee-Collected Pollen—A Detailed Insight into Its Phytochemical Composition and Antioxidant Properties",
volume = "12",
number = "7",
pages = "1424",
doi = "10.3390/antiox12071424"
}

Kostić, A. Ž., Milinčić, D. D., Špirović Trifunović, B., Nedić, N., Gašić, U. M., Tešić, Ž. Lj., Stanojević, S. P.,& Pešić, M. B.. (2023). Monofloral Corn Poppy Bee-Collected Pollen—A Detailed Insight into Its Phytochemical Composition and Antioxidant Properties. in Antioxidants, 12(7), 1424.
https://doi.org/10.3390/antiox12071424

Kostić AŽ, Milinčić DD, Špirović Trifunović B, Nedić N, Gašić UM, Tešić ŽL, Stanojević SP, Pešić MB. Monofloral Corn Poppy Bee-Collected Pollen—A Detailed Insight into Its Phytochemical Composition and Antioxidant Properties. in Antioxidants. 2023;12(7):1424.
doi:10.3390/antiox12071424 .

Kostić, Aleksandar Ž., Milinčić, Danijel D., Špirović Trifunović, Bojana, Nedić, Nebojša, Gašić, Uroš M., Tešić, Živoslav Lj., Stanojević, Sladjana P., Pešić, Mirjana B., "Monofloral Corn Poppy Bee-Collected Pollen—A Detailed Insight into Its Phytochemical Composition and Antioxidant Properties" in Antioxidants, 12, no. 7 (2023):1424,
https://doi.org/10.3390/antiox12071424 . .

TY  - JOUR
AU  - Zdravkov, Alexander
AU  - Groß, Doris
AU  - Bechtel, Achim
AU  - Stojanović, Ksenija
AU  - Kojić, Ivan
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6288
AB  - The paper reports results from organic petrological and geochemical characterization of Suhostrel bituminous coal deposit, SW Bulgaria. Three high ash (21–47 wt%) and thin (up to 0.6 m) coal seams, representing splits from a locally compact coal bed (∼1.8 m thick), were formed around the southern and south-western rim of the Padesh Graben during its Eocene evolution. High total organic carbon contents (avg. ∼86 wt%, daf), vitrinite reflectance (avg. Ro = 1.05%) and Tmax (avg. 457 °C) argue for high vol. A/medium vol. bituminous coalification rank. Maceral composition is dominated by vitrinite (avg. ∼ 95 vol%), accompanied by small amounts of liptinite (avg. ∼ 5 vol%). Apart from few occurrences of funginite, inertinite is not present. The organic matter is mostly represented by detrovitrinite and collotelinite, the latter generally occurring in the form of gelified leaf-derived tissues. Liptinite is mainly represented by cutinite and microsporinite and display no evidence for organic matter contribution from algae. Low TPI and VI indices indicate peat formation from vegetation with poor preservation potential. Insignificant contents of gelovitrinite, coupled with high GI indices denote greater importance of the geochemical processes for the gelification of the organic matter. Striking predominance of mid- and long-chain n-alkanes argues for peat formation from a mixture of aquatic macrophytes and terrestrial vegetational communities. Presence of oleanane, albeit in low concentration, provides robust argument for contribution from angiosperm plants, whereas absence of resin-derived sesqui- and diterpenoid hydrocarbons denotes insignificant role of conifers during peat accumulation. Reconstructed depositional settings indicate organic matter accumulation under marginal aquatic, marsh/fen-type peatland with meso- to rheotrophic characteristics (GWI > 0.5). High mineral matter contents, coupled with the abundance of siliciclastic grains, imply hydrologically active environment. Plant remains deposited under oxidizing conditions (Pr/Ph = 1.5–2.5), but because of high water table were likely subjected to frequent (perhaps seasonal) changes in Eh settings. The resultant limited aerobic biodegradation of the plant remains is evidenced by low concentrations of hopanoid biomarkers and their diagenetic degradation products – drimane-type sesquiterpenoids. Post-depositional marine influence and downward infiltrating sulfate-rich waters is considered responsible for the presence of dibenzothiophene derivatives in Suhostrel coal. All molecular maturity-related ratios (e.g. CPI, Ts/(Ts + Tm), βα/(αβ + βα) C30 hopanes, ββ/(ββ + αα) C29 steranes, MPI-1, etc.) are fully compatible with the bulk geochemical parameters (e.g., TOC, Tmax, Ro) and confirm the bituminous coalification rank of the coal. Based on this data, temperatures of ∼130–140 °C were likely reached during burial of the sediments in a zone, characterized by high thermal influx (geothermal gradient ∼43–47 °C/km).
PB  - Elsevier
T2  - International Journal of Coal Geology
T1  - Depositional settings of the Eocene Suhostrel bituminous coal, SW Bulgaria, inferred from organic petrology and molecular proxies
VL  - 276
SP  - 104319
DO  - 10.1016/j.coal.2023.104319
ER  - 

@article{
author = "Zdravkov, Alexander and Groß, Doris and Bechtel, Achim and Stojanović, Ksenija and Kojić, Ivan",
year = "2023",
abstract = "The paper reports results from organic petrological and geochemical characterization of Suhostrel bituminous coal deposit, SW Bulgaria. Three high ash (21–47 wt%) and thin (up to 0.6 m) coal seams, representing splits from a locally compact coal bed (∼1.8 m thick), were formed around the southern and south-western rim of the Padesh Graben during its Eocene evolution. High total organic carbon contents (avg. ∼86 wt%, daf), vitrinite reflectance (avg. Ro = 1.05%) and Tmax (avg. 457 °C) argue for high vol. A/medium vol. bituminous coalification rank. Maceral composition is dominated by vitrinite (avg. ∼ 95 vol%), accompanied by small amounts of liptinite (avg. ∼ 5 vol%). Apart from few occurrences of funginite, inertinite is not present. The organic matter is mostly represented by detrovitrinite and collotelinite, the latter generally occurring in the form of gelified leaf-derived tissues. Liptinite is mainly represented by cutinite and microsporinite and display no evidence for organic matter contribution from algae. Low TPI and VI indices indicate peat formation from vegetation with poor preservation potential. Insignificant contents of gelovitrinite, coupled with high GI indices denote greater importance of the geochemical processes for the gelification of the organic matter. Striking predominance of mid- and long-chain n-alkanes argues for peat formation from a mixture of aquatic macrophytes and terrestrial vegetational communities. Presence of oleanane, albeit in low concentration, provides robust argument for contribution from angiosperm plants, whereas absence of resin-derived sesqui- and diterpenoid hydrocarbons denotes insignificant role of conifers during peat accumulation. Reconstructed depositional settings indicate organic matter accumulation under marginal aquatic, marsh/fen-type peatland with meso- to rheotrophic characteristics (GWI > 0.5). High mineral matter contents, coupled with the abundance of siliciclastic grains, imply hydrologically active environment. Plant remains deposited under oxidizing conditions (Pr/Ph = 1.5–2.5), but because of high water table were likely subjected to frequent (perhaps seasonal) changes in Eh settings. The resultant limited aerobic biodegradation of the plant remains is evidenced by low concentrations of hopanoid biomarkers and their diagenetic degradation products – drimane-type sesquiterpenoids. Post-depositional marine influence and downward infiltrating sulfate-rich waters is considered responsible for the presence of dibenzothiophene derivatives in Suhostrel coal. All molecular maturity-related ratios (e.g. CPI, Ts/(Ts + Tm), βα/(αβ + βα) C30 hopanes, ββ/(ββ + αα) C29 steranes, MPI-1, etc.) are fully compatible with the bulk geochemical parameters (e.g., TOC, Tmax, Ro) and confirm the bituminous coalification rank of the coal. Based on this data, temperatures of ∼130–140 °C were likely reached during burial of the sediments in a zone, characterized by high thermal influx (geothermal gradient ∼43–47 °C/km).",
publisher = "Elsevier",
journal = "International Journal of Coal Geology",
title = "Depositional settings of the Eocene Suhostrel bituminous coal, SW Bulgaria, inferred from organic petrology and molecular proxies",
volume = "276",
pages = "104319",
doi = "10.1016/j.coal.2023.104319"
}

Zdravkov, A., Groß, D., Bechtel, A., Stojanović, K.,& Kojić, I.. (2023). Depositional settings of the Eocene Suhostrel bituminous coal, SW Bulgaria, inferred from organic petrology and molecular proxies. in International Journal of Coal Geology
Elsevier., 276, 104319.
https://doi.org/10.1016/j.coal.2023.104319

Zdravkov A, Groß D, Bechtel A, Stojanović K, Kojić I. Depositional settings of the Eocene Suhostrel bituminous coal, SW Bulgaria, inferred from organic petrology and molecular proxies. in International Journal of Coal Geology. 2023;276:104319.
doi:10.1016/j.coal.2023.104319 .

Zdravkov, Alexander, Groß, Doris, Bechtel, Achim, Stojanović, Ksenija, Kojić, Ivan, "Depositional settings of the Eocene Suhostrel bituminous coal, SW Bulgaria, inferred from organic petrology and molecular proxies" in International Journal of Coal Geology, 276 (2023):104319,
https://doi.org/10.1016/j.coal.2023.104319 . .