TY  - CONF
AU  - Veljković, Ivana S.
AU  - Đunović, Aleksandra
AU  - Veljković, Dušan Ž.
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6006
AB  - Positive values of electrostatic potential on the surface of high-energy molecules are a
good indicator of the high sensitivity towards detonation. Here we used Bond Dissociation
Energy and Molecular Electrostatic Potential calculations to predict the influence of the
halogen substituents on the detonation properties of selected halogen-containing
dinitronaphthalenes. Results of ab initio calculations indicated that halogen substituents
may affect the geometry of the nitro- groups and lead to decreased stability of the weakest
C-N bonds. Presence of halogen substituents also affects the values of the electrostatic
potentials in the central regions of the molecular surfaces.
PB  - Belgrade : Serbian Chemical Society
C3  - 59th Meeting of the Serbian Chemical Society, Book of Abstracts, June 1-2, 2023, Novi Sad, Serbia
T1  - Theoretical study of the influence of halogen substituents on sensitivity of polycyclic nitroaromatic explosives
SP  - 113
UR  - https://hdl.handle.net/21.15107/rcub_cherry_6006
ER  - 

@conference{
author = "Veljković, Ivana S. and Đunović, Aleksandra and Veljković, Dušan Ž.",
year = "2023",
abstract = "Positive values of electrostatic potential on the surface of high-energy molecules are a
good indicator of the high sensitivity towards detonation. Here we used Bond Dissociation
Energy and Molecular Electrostatic Potential calculations to predict the influence of the
halogen substituents on the detonation properties of selected halogen-containing
dinitronaphthalenes. Results of ab initio calculations indicated that halogen substituents
may affect the geometry of the nitro- groups and lead to decreased stability of the weakest
C-N bonds. Presence of halogen substituents also affects the values of the electrostatic
potentials in the central regions of the molecular surfaces.",
publisher = "Belgrade : Serbian Chemical Society",
journal = "59th Meeting of the Serbian Chemical Society, Book of Abstracts, June 1-2, 2023, Novi Sad, Serbia",
title = "Theoretical study of the influence of halogen substituents on sensitivity of polycyclic nitroaromatic explosives",
pages = "113",
url = "https://hdl.handle.net/21.15107/rcub_cherry_6006"
}

Veljković, I. S., Đunović, A.,& Veljković, D. Ž.. (2023). Theoretical study of the influence of halogen substituents on sensitivity of polycyclic nitroaromatic explosives. in 59th Meeting of the Serbian Chemical Society, Book of Abstracts, June 1-2, 2023, Novi Sad, Serbia
Belgrade : Serbian Chemical Society., 113.
https://hdl.handle.net/21.15107/rcub_cherry_6006

Veljković IS, Đunović A, Veljković DŽ. Theoretical study of the influence of halogen substituents on sensitivity of polycyclic nitroaromatic explosives. in 59th Meeting of the Serbian Chemical Society, Book of Abstracts, June 1-2, 2023, Novi Sad, Serbia. 2023;:113.
https://hdl.handle.net/21.15107/rcub_cherry_6006 .

Veljković, Ivana S., Đunović, Aleksandra, Veljković, Dušan Ž., "Theoretical study of the influence of halogen substituents on sensitivity of polycyclic nitroaromatic explosives" in 59th Meeting of the Serbian Chemical Society, Book of Abstracts, June 1-2, 2023, Novi Sad, Serbia (2023):113,
https://hdl.handle.net/21.15107/rcub_cherry_6006 .

TY  - CONF
AU  - Verbić, Tatjana
AU  - Avdeef, Alex
AU  - Tam, Kin Y.
AU  - Marković, Olivera S.
AU  - Pešić, Miloš P.
AU  - Topalović, Igor A.
AU  - Veljković, Dušan Ž.
AU  - Kathawala, Mufaddal
AU  - Serajuddin, Abu T. M.
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/5993
AB  - Since the introduction of combinatorial chemistry and high-throughput screening in drug 
discovery in the early 1990s, the solubility of new chemical entities (NCE) decreased drastically 
while their lipophilicities increased greatly. Characterizing physicochemical properties of low soluble molecules can be especially challenging, since such molecules can undergo 
complicated reactions in aqueous solution, such as forming precipitates or complexes with 
buffer species or undergoing self-aggregation (dimer, trimer, etc.)1,2 or micelle formations. 
Most drugs are ionizable. Foremost to the rational interpretation of solution behavior of 
ionizable drugs in a physiologically-relevant pH domain requires an accurate aqueous pKa, 
determined by a suitable method. In a pH-dependent measurement of a property (e.g. 
solubility-, lipophilicity-, permeability-pH), when the apparent pKa value is different from the 
true aqueous pKa value, it may be an early clue that nonideal solution behavior may be taking 
place. In pharmaceutical research, it may seem cost-effective to use calculated pKa instead of 
measured values, but paradoxically, such preference can lead to inaccurate rationalization of 
the pH-dependent behavior of the drug molecule. For simple molecules, calculated values can 
be useful, but for today’s new drugs or for molecules prone to complicated solution behavior, 
the use of calculated pKas can substantially wrench the interpretation of solution properties. 
Clofazimine (CFZ), although discovered about 66 years ago, and used therapeutically for nearly 
40 years, exhibits some of the properties of relatively recent drug molecules by being 
extremely water insoluble and having variable pKa values reported. We have recently 
combined potentiometric titrations and UV/Vis spectrophotometry in methanol-water 
cosolvent media, accompanied by DFT calculations, to assess the hypothesis of CFZ free base 
dimerization. We reasoned that a soluble dimer might form from drug-drug adhesion along 
the hydrophobic molecular surface. With lessened exposure of the hydrophobic surface to 
water, the dimer would be more water soluble than the monomeric free base. In saturated 
solutions, the apparent solubility in alkaline pH would be elevated due to the presence of the 
dimer. The effect of that would be a lower pKa and reverse pKa cosolvent dependence – the 
behaviour we have noticed in CFZ aqueous solutions. These findings are of paramount 
importance for understanding of CFZ speciation and the future progress in developing its 
improved formulations which is the subject of our ongoing studies.
PB  - International Association of Physical Chemists
C3  - 10th IAPC Meeting: Tenth World Conference on Physico-Chemical Methods in Drug Discovery & Sixth World Conference on ADMET and DMPK Belgrade, Serbia, September 4-6, 2023
T1  - Revealing the story of an orphan drug: clofazimine speciation  and solubilization as a function of pH
SP  - 15
EP  - 15
UR  - https://hdl.handle.net/21.15107/rcub_cherry_5993
ER  - 

@conference{
author = "Verbić, Tatjana and Avdeef, Alex and Tam, Kin Y. and Marković, Olivera S. and Pešić, Miloš P. and Topalović, Igor A. and Veljković, Dušan Ž. and Kathawala, Mufaddal and Serajuddin, Abu T. M.",
year = "2023",
abstract = "Since the introduction of combinatorial chemistry and high-throughput screening in drug 
discovery in the early 1990s, the solubility of new chemical entities (NCE) decreased drastically 
while their lipophilicities increased greatly. Characterizing physicochemical properties of low soluble molecules can be especially challenging, since such molecules can undergo 
complicated reactions in aqueous solution, such as forming precipitates or complexes with 
buffer species or undergoing self-aggregation (dimer, trimer, etc.)1,2 or micelle formations. 
Most drugs are ionizable. Foremost to the rational interpretation of solution behavior of 
ionizable drugs in a physiologically-relevant pH domain requires an accurate aqueous pKa, 
determined by a suitable method. In a pH-dependent measurement of a property (e.g. 
solubility-, lipophilicity-, permeability-pH), when the apparent pKa value is different from the 
true aqueous pKa value, it may be an early clue that nonideal solution behavior may be taking 
place. In pharmaceutical research, it may seem cost-effective to use calculated pKa instead of 
measured values, but paradoxically, such preference can lead to inaccurate rationalization of 
the pH-dependent behavior of the drug molecule. For simple molecules, calculated values can 
be useful, but for today’s new drugs or for molecules prone to complicated solution behavior, 
the use of calculated pKas can substantially wrench the interpretation of solution properties. 
Clofazimine (CFZ), although discovered about 66 years ago, and used therapeutically for nearly 
40 years, exhibits some of the properties of relatively recent drug molecules by being 
extremely water insoluble and having variable pKa values reported. We have recently 
combined potentiometric titrations and UV/Vis spectrophotometry in methanol-water 
cosolvent media, accompanied by DFT calculations, to assess the hypothesis of CFZ free base 
dimerization. We reasoned that a soluble dimer might form from drug-drug adhesion along 
the hydrophobic molecular surface. With lessened exposure of the hydrophobic surface to 
water, the dimer would be more water soluble than the monomeric free base. In saturated 
solutions, the apparent solubility in alkaline pH would be elevated due to the presence of the 
dimer. The effect of that would be a lower pKa and reverse pKa cosolvent dependence – the 
behaviour we have noticed in CFZ aqueous solutions. These findings are of paramount 
importance for understanding of CFZ speciation and the future progress in developing its 
improved formulations which is the subject of our ongoing studies.",
publisher = "International Association of Physical Chemists",
journal = "10th IAPC Meeting: Tenth World Conference on Physico-Chemical Methods in Drug Discovery & Sixth World Conference on ADMET and DMPK Belgrade, Serbia, September 4-6, 2023",
title = "Revealing the story of an orphan drug: clofazimine speciation  and solubilization as a function of pH",
pages = "15-15",
url = "https://hdl.handle.net/21.15107/rcub_cherry_5993"
}

Verbić, T., Avdeef, A., Tam, K. Y., Marković, O. S., Pešić, M. P., Topalović, I. A., Veljković, D. Ž., Kathawala, M.,& Serajuddin, A. T. M.. (2023). Revealing the story of an orphan drug: clofazimine speciation  and solubilization as a function of pH. in 10th IAPC Meeting: Tenth World Conference on Physico-Chemical Methods in Drug Discovery & Sixth World Conference on ADMET and DMPK Belgrade, Serbia, September 4-6, 2023
International Association of Physical Chemists., 15-15.
https://hdl.handle.net/21.15107/rcub_cherry_5993

Verbić T, Avdeef A, Tam KY, Marković OS, Pešić MP, Topalović IA, Veljković DŽ, Kathawala M, Serajuddin ATM. Revealing the story of an orphan drug: clofazimine speciation  and solubilization as a function of pH. in 10th IAPC Meeting: Tenth World Conference on Physico-Chemical Methods in Drug Discovery & Sixth World Conference on ADMET and DMPK Belgrade, Serbia, September 4-6, 2023. 2023;:15-15.
https://hdl.handle.net/21.15107/rcub_cherry_5993 .

Verbić, Tatjana, Avdeef, Alex, Tam, Kin Y., Marković, Olivera S., Pešić, Miloš P., Topalović, Igor A., Veljković, Dušan Ž., Kathawala, Mufaddal, Serajuddin, Abu T. M., "Revealing the story of an orphan drug: clofazimine speciation  and solubilization as a function of pH" in 10th IAPC Meeting: Tenth World Conference on Physico-Chemical Methods in Drug Discovery & Sixth World Conference on ADMET and DMPK Belgrade, Serbia, September 4-6, 2023 (2023):15-15,
https://hdl.handle.net/21.15107/rcub_cherry_5993 .

TY  - JOUR
AU  - Kretić, Danijela S.
AU  - Veljković, Ivana S.
AU  - Veljković, Dušan Ž.
PY  - 2023
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.
PB  - MDPI
T2  - Chemistry
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
IS  - 3
SP  - 1843
EP  - 1854
DO  - 10.3390/chemistry5030126
ER  - 

@article{
author = "Kretić, Danijela S. and Veljković, Ivana S. and Veljković, Dušan Ž.",
year = "2023",
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.",
publisher = "MDPI",
journal = "Chemistry",
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",
number = "3",
pages = "1843-1854",
doi = "10.3390/chemistry5030126"
}

Kretić, D. S., Veljković, I. S.,& Veljković, D. Ž.. (2023). Tris(3-nitropentane-2,4-dionato-κ2 O,O′) Complexes as a New Type of Highly Energetic Materials: Theoretical and Experimental Considerations. in Chemistry
MDPI., 5(3), 1843-1854.
https://doi.org/10.3390/chemistry5030126

Kretić DS, Veljković IS, Veljković DŽ. Tris(3-nitropentane-2,4-dionato-κ2 O,O′) Complexes as a New Type of Highly Energetic Materials: Theoretical and Experimental Considerations. in Chemistry. 2023;5(3):1843-1854.
doi:10.3390/chemistry5030126 .

Kretić, Danijela S., Veljković, Ivana S., Veljković, Dušan Ž., "Tris(3-nitropentane-2,4-dionato-κ2 O,O′) Complexes as a New Type of Highly Energetic Materials: Theoretical and Experimental Considerations" in Chemistry, 5, no. 3 (2023):1843-1854,
https://doi.org/10.3390/chemistry5030126 . .

TY  - CONF
AU  - Veljković, Dušan Ž.
AU  - Malinić, Miroslavka
AU  - Veljković, Ivana S.
AU  - Medaković, Vesna
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6291
UR  - https://skd.org.rs/wp-content/uploads/2023/06/2023-Izvodi-radova-XXVIII-Konferencija-SKD-Cacak.pdf
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  - Belgrade : Serbian Crystallographic Society
C3  - 28th Conference of the Serbian Crystallographic Society, Čačak, Serbia, June 14–15, 2023
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 Ž. and Malinić, Miroslavka and Veljković, Ivana S. and Medaković, Vesna",
year = "2023",
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 = "Belgrade : Serbian Crystallographic Society",
journal = "28th Conference of the Serbian Crystallographic Society, Čačak, Serbia, June 14–15, 2023",
title = "Strong hydrogen bonds involving carbon atom as hydrogen atom acceptor",
url = "https://hdl.handle.net/21.15107/rcub_cherry_6291"
}

Veljković, D. Ž., Malinić, M., Veljković, I. S.,& Medaković, V.. (2023). Strong hydrogen bonds involving carbon atom as hydrogen atom acceptor. in 28th Conference of the Serbian Crystallographic Society, Čačak, Serbia, June 14–15, 2023
Belgrade : Serbian Crystallographic Society..
https://hdl.handle.net/21.15107/rcub_cherry_6291

Veljković DŽ, Malinić M, Veljković IS, Medaković V. Strong hydrogen bonds involving carbon atom as hydrogen atom acceptor. in 28th Conference of the Serbian Crystallographic Society, Čačak, Serbia, June 14–15, 2023. 2023;.
https://hdl.handle.net/21.15107/rcub_cherry_6291 .

Veljković, Dušan Ž., Malinić, Miroslavka, Veljković, Ivana S., Medaković, Vesna, "Strong hydrogen bonds involving carbon atom as hydrogen atom acceptor" in 28th Conference of the Serbian Crystallographic Society, Čačak, Serbia, June 14–15, 2023 (2023),
https://hdl.handle.net/21.15107/rcub_cherry_6291 .

TY  - CONF
AU  - Veljković, Ivana S.
AU  - Kretić, Danijela S.
AU  - Veljković, Dušan Ž.
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6292
UR  - https://skd.org.rs/wp-content/uploads/2023/06/2023-Izvodi-radova-XXVIII-Konferencija-SKD-Cacak.pdf
PB  - Belgrade : Serbian Crystallographic Society
C3  - 28th Conference of the Serbian Crystallographic Society, Čačak, Serbia, June 14–15, 2023
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, Ivana S. and Kretić, Danijela S. and Veljković, Dušan Ž.",
year = "2023",
publisher = "Belgrade : Serbian Crystallographic Society",
journal = "28th Conference of the Serbian Crystallographic Society, Čačak, Serbia, June 14–15, 2023",
title = "Theoretical studies of Se...Se interaction in crystal structures",
pages = "55-55",
url = "https://hdl.handle.net/21.15107/rcub_cherry_6292"
}

Veljković, I. S., Kretić, D. S.,& Veljković, D. Ž.. (2023). Theoretical studies of Se...Se interaction in crystal structures. in 28th Conference of the Serbian Crystallographic Society, Čačak, Serbia, June 14–15, 2023
Belgrade : Serbian Crystallographic Society., 55-55.
https://hdl.handle.net/21.15107/rcub_cherry_6292

Veljković IS, Kretić DS, Veljković DŽ. Theoretical studies of Se...Se interaction in crystal structures. in 28th Conference of the Serbian Crystallographic Society, Čačak, Serbia, June 14–15, 2023. 2023;:55-55.
https://hdl.handle.net/21.15107/rcub_cherry_6292 .

Veljković, Ivana S., Kretić, Danijela S., Veljković, Dušan Ž., "Theoretical studies of Se...Se interaction in crystal structures" in 28th Conference of the Serbian Crystallographic Society, Čačak, Serbia, June 14–15, 2023 (2023):55-55,
https://hdl.handle.net/21.15107/rcub_cherry_6292 .

TY  - CONF
AU  - Kretić, Danijela S.
AU  - Maslarević, Marija
AU  - Veljković, Dušan Ž.
PY  - 2023
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  - Belgrade : Serbian Chemical Society
C3  - 9th Conference of Young Chemists of Serbia, Book of Abstracts, 4th November 2023, University of Novi Sad - Faculty of Science
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 = "Kretić, Danijela S. and Maslarević, Marija and Veljković, Dušan Ž.",
year = "2023",
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 = "Belgrade : Serbian Chemical Society",
journal = "9th Conference of Young Chemists of Serbia, Book of Abstracts, 4th November 2023, University of Novi Sad - Faculty of Science",
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"
}

Kretić, D. S., Maslarević, M.,& Veljković, D. Ž.. (2023). Theoretical study of the relationship between molecular geometry and strength of hydrogen bonds in acetylsalicylic acid. in 9th Conference of Young Chemists of Serbia, Book of Abstracts, 4th November 2023, University of Novi Sad - Faculty of Science
Belgrade : Serbian Chemical Society., 110.
https://hdl.handle.net/21.15107/rcub_cherry_6294

Kretić DS, Maslarević M, Veljković DŽ. Theoretical study of the relationship between molecular geometry and strength of hydrogen bonds in acetylsalicylic acid. in 9th Conference of Young Chemists of Serbia, Book of Abstracts, 4th November 2023, University of Novi Sad - Faculty of Science. 2023;:110.
https://hdl.handle.net/21.15107/rcub_cherry_6294 .

Kretić, Danijela S., Maslarević, Marija, Veljković, Dušan Ž., "Theoretical study of the relationship between molecular geometry and strength of hydrogen bonds in acetylsalicylic acid" in 9th Conference of Young Chemists of Serbia, Book of Abstracts, 4th November 2023, University of Novi Sad - Faculty of Science (2023):110,
https://hdl.handle.net/21.15107/rcub_cherry_6294 .

TY  - CONF
AU  - Đunović, Aleksandra
AU  - Veljković, Dušan Ž.
PY  - 2023
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  - Belgrade : Serbian Chemical Society
C3  - 9th Conference of Young Chemists of Serbia, Book of Abstracts, 4th November 2023, University of Novi Sad - Faculty of Science
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 = "Đunović, Aleksandra and Veljković, Dušan Ž.",
year = "2023",
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 = "Belgrade : Serbian Chemical Society",
journal = "9th Conference of Young Chemists of Serbia, Book of Abstracts, 4th November 2023, University of Novi Sad - Faculty of Science",
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"
}

Đunović, A.,& Veljković, D. Ž.. (2023). Influence of the number of halogen substituents and their type on the electrostatic potential of TNB molecules. in 9th Conference of Young Chemists of Serbia, Book of Abstracts, 4th November 2023, University of Novi Sad - Faculty of Science
Belgrade : Serbian Chemical Society., 104-104.
https://hdl.handle.net/21.15107/rcub_cherry_6295

Đunović A, Veljković DŽ. Influence of the number of halogen substituents and their type on the electrostatic potential of TNB molecules. in 9th Conference of Young Chemists of Serbia, Book of Abstracts, 4th November 2023, University of Novi Sad - Faculty of Science. 2023;:104-104.
https://hdl.handle.net/21.15107/rcub_cherry_6295 .

Đunović, Aleksandra, Veljković, Dušan Ž., "Influence of the number of halogen substituents and their type on the electrostatic potential of TNB molecules" in 9th Conference of Young Chemists of Serbia, Book of Abstracts, 4th November 2023, University of Novi Sad - Faculty of Science (2023):104-104,
https://hdl.handle.net/21.15107/rcub_cherry_6295 .

TY  - CONF
AU  - Đunović, Aleksandra B.
AU  - Veljković, Ivana S.
AU  - Šajatović, Vanja
AU  - Veljković, Dušan Ž.
PY  - 2022
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/5827
AB  - It is known that halogen interactions can be a tool for modifying the potential above the
central regions of the molecular surfaces of halogen-substituted high-energy molecules
(HEMs), which is directly related to the sensitivity towards detonation of those molecules.
Also, it is known that the substitution of hydrogen with halogen in some organic molecules
which contain a nitro group can affect the dissociation energy of the C – N bond. In this
work the molecules of 1,4- and 2,3-halo substituted 5,8-dinitronaphthalene were studied.
Electrostatic potential maps were calculated for each of these molecules using the
PBEPBE/6-311G** level of theory. The WFA-SAS program was used to obtain the maps of
electrostatic potential. The dissociation energies of C – N bonds in the mentioned molecules
were calculated using the SAPT program. Also, the heats of formation and the Widberg bond
order were calculated. The results indicate that the halogens will have a much greater
influence on the potentials above the central regions of the molecular surfaces in the case
when they are located at positions 2 and 3 in 5,8-dinitronaphthalene. However, halogens in
positions 1 and 4 lead to a significant decrease in the dissociation energy of C – N bonds,
compared to 2,3-substituted analogues. It is believed that these differences are the results of
different characteristics of the halogens, but also their positions in relation to the nitro
groups.
Acknowledgments
This research was supported by the Science Fund of the Republic of Serbia, PROMIS,
#6066886, CD-HEM.
C3  - Twentieth Young Researchers Conference – Materials Science and Engineering
T1  - Role of halogen substituents in the design of halogen-containing high energy materials
SP  - 23
EP  - 23
UR  - https://hdl.handle.net/21.15107/rcub_cherry_5827
ER  - 

@conference{
author = "Đunović, Aleksandra B. and Veljković, Ivana S. and Šajatović, Vanja and Veljković, Dušan Ž.",
year = "2022",
abstract = "It is known that halogen interactions can be a tool for modifying the potential above the
central regions of the molecular surfaces of halogen-substituted high-energy molecules
(HEMs), which is directly related to the sensitivity towards detonation of those molecules.
Also, it is known that the substitution of hydrogen with halogen in some organic molecules
which contain a nitro group can affect the dissociation energy of the C – N bond. In this
work the molecules of 1,4- and 2,3-halo substituted 5,8-dinitronaphthalene were studied.
Electrostatic potential maps were calculated for each of these molecules using the
PBEPBE/6-311G** level of theory. The WFA-SAS program was used to obtain the maps of
electrostatic potential. The dissociation energies of C – N bonds in the mentioned molecules
were calculated using the SAPT program. Also, the heats of formation and the Widberg bond
order were calculated. The results indicate that the halogens will have a much greater
influence on the potentials above the central regions of the molecular surfaces in the case
when they are located at positions 2 and 3 in 5,8-dinitronaphthalene. However, halogens in
positions 1 and 4 lead to a significant decrease in the dissociation energy of C – N bonds,
compared to 2,3-substituted analogues. It is believed that these differences are the results of
different characteristics of the halogens, but also their positions in relation to the nitro
groups.
Acknowledgments
This research was supported by the Science Fund of the Republic of Serbia, PROMIS,
#6066886, CD-HEM.",
journal = "Twentieth Young Researchers Conference – Materials Science and Engineering",
title = "Role of halogen substituents in the design of halogen-containing high energy materials",
pages = "23-23",
url = "https://hdl.handle.net/21.15107/rcub_cherry_5827"
}

Đunović, A. B., Veljković, I. S., Šajatović, V.,& Veljković, D. Ž.. (2022). Role of halogen substituents in the design of halogen-containing high energy materials. in Twentieth Young Researchers Conference – Materials Science and Engineering, 23-23.
https://hdl.handle.net/21.15107/rcub_cherry_5827

Đunović AB, Veljković IS, Šajatović V, Veljković DŽ. Role of halogen substituents in the design of halogen-containing high energy materials. in Twentieth Young Researchers Conference – Materials Science and Engineering. 2022;:23-23.
https://hdl.handle.net/21.15107/rcub_cherry_5827 .

Đunović, Aleksandra B., Veljković, Ivana S., Šajatović, Vanja, Veljković, Dušan Ž., "Role of halogen substituents in the design of halogen-containing high energy materials" in Twentieth Young Researchers Conference – Materials Science and Engineering (2022):23-23,
https://hdl.handle.net/21.15107/rcub_cherry_5827 .

TY  - CONF
AU  - Kretić, Danijela S.
AU  - Veljković, Ivana S.
AU  - Marković, Nikola
AU  - Veljković, Dušan Ž.
PY  - 2022
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/5828
AB  - Recent advances in high-energy materials studies have shown that coordination compounds
are promising energetic compounds with satisfactory detonation properties and moderate
sensitivity. Earlier experimental studies found that the nitro-acetylacеtonato aluminum (III)
complex easily ignites in the air when heated. Theoretical calculations performed on
nitroaromatic explosives revealed that molecular electrostatic potential over the C-NO2
bonds is a good tool for determining the impact sensitivity of these molecules. Herein, we
calculated the molecular electrostatic potential and bond dissociation energies for several
nitro-tris(acetylacetonato) complexes. A rough estimation of the electrostatic potential
predicts slightly positive electrostatic potentials above the C-NO2 bonds. These results show
that the metal ion replacement may induce the fine adjustment of electrostatic potential
above the C-NO2 bonds in the nitro-chelate complexes. The reported results agree with the
calculated bond dissociation energies. These values indicate that introducing the transition
metals in the nitro-chelate complexes may increase their sensitivity. However, we also
synthesized and characterized the nitro-tris(acetylacetonato) cobalt(III) complex. The
UV/VIS and FTIR tests confirmed that the synthesized complex was Co(acac-NO2)3. The
obtained results agree with the experimental results that Collman et al. reported. The open
flame test showed that this complex easily combusts when exposed to the open flame.
Acknowledgments
This research was supported by the Science Fund of the Republic of Serbia, PROMIS,
#6066886,CD-HEM.
C3  - Twentieth Young Researchers Conference – Materials Science and Engineering
T1  - Tris-(nitroacetylacetonato) complexes as new high-energy materials
UR  - https://hdl.handle.net/21.15107/rcub_cherry_5828
ER  - 

@conference{
author = "Kretić, Danijela S. and Veljković, Ivana S. and Marković, Nikola and Veljković, Dušan Ž.",
year = "2022",
abstract = "Recent advances in high-energy materials studies have shown that coordination compounds
are promising energetic compounds with satisfactory detonation properties and moderate
sensitivity. Earlier experimental studies found that the nitro-acetylacеtonato aluminum (III)
complex easily ignites in the air when heated. Theoretical calculations performed on
nitroaromatic explosives revealed that molecular electrostatic potential over the C-NO2
bonds is a good tool for determining the impact sensitivity of these molecules. Herein, we
calculated the molecular electrostatic potential and bond dissociation energies for several
nitro-tris(acetylacetonato) complexes. A rough estimation of the electrostatic potential
predicts slightly positive electrostatic potentials above the C-NO2 bonds. These results show
that the metal ion replacement may induce the fine adjustment of electrostatic potential
above the C-NO2 bonds in the nitro-chelate complexes. The reported results agree with the
calculated bond dissociation energies. These values indicate that introducing the transition
metals in the nitro-chelate complexes may increase their sensitivity. However, we also
synthesized and characterized the nitro-tris(acetylacetonato) cobalt(III) complex. The
UV/VIS and FTIR tests confirmed that the synthesized complex was Co(acac-NO2)3. The
obtained results agree with the experimental results that Collman et al. reported. The open
flame test showed that this complex easily combusts when exposed to the open flame.
Acknowledgments
This research was supported by the Science Fund of the Republic of Serbia, PROMIS,
#6066886,CD-HEM.",
journal = "Twentieth Young Researchers Conference – Materials Science and Engineering",
title = "Tris-(nitroacetylacetonato) complexes as new high-energy materials",
url = "https://hdl.handle.net/21.15107/rcub_cherry_5828"
}

Kretić, D. S., Veljković, I. S., Marković, N.,& Veljković, D. Ž.. (2022). Tris-(nitroacetylacetonato) complexes as new high-energy materials. in Twentieth Young Researchers Conference – Materials Science and Engineering.
https://hdl.handle.net/21.15107/rcub_cherry_5828

Kretić DS, Veljković IS, Marković N, Veljković DŽ. Tris-(nitroacetylacetonato) complexes as new high-energy materials. in Twentieth Young Researchers Conference – Materials Science and Engineering. 2022;.
https://hdl.handle.net/21.15107/rcub_cherry_5828 .

Kretić, Danijela S., Veljković, Ivana S., Marković, Nikola, Veljković, Dušan Ž., "Tris-(nitroacetylacetonato) complexes as new high-energy materials" in Twentieth Young Researchers Conference – Materials Science and Engineering (2022),
https://hdl.handle.net/21.15107/rcub_cherry_5828 .

TY  - CONF
AU  - Kretić, Danijela  S.
AU  - Veljković, Ivana S.
AU  - Đunović, Aleksandra B.
AU  - Veljković, Dušan Ž.
PY  - 2022
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/5829
AB  - Chelate coordination compounds represent a new class of promising highly energetic
materials with improved performance and stability. In this work, we used quantum
chemical calculations to predict detonation characteristics of selected nitro-acetylacetonato
complexes of transition metals. Electrostatic potential maps and bond dissociation energies
of C-NO2 bonds were calculated for these complexes and analyzed. Selected nitroacetylacetonato complexes were prepared and characterized by UV/VIS spectroscopy. The
results of the open-flame tests showed that nitro-acetylacetonato complexes burn upon
ignition and that these molecules could be used as a new class of highly energetic
materials.
Acknowledgment: This research was supported by the Science Fund of the Republic of
Serbia, PROMIS, #6066886, CD-HEM.
C3  - 58th Meeting of the Serbian Chemical Society, Belgrade, Serbia, 9th-10th June, 2022. In: Book of Abstracts and Proceedings
T1  - Nitro-acetylacetonato complexes as a new class of highly energetic materials: synthesis, characterization and quantum chemical studies
UR  - https://hdl.handle.net/21.15107/rcub_cherry_5829
ER  - 

@conference{
author = "Kretić, Danijela  S. and Veljković, Ivana S. and Đunović, Aleksandra B. and Veljković, Dušan Ž.",
year = "2022",
abstract = "Chelate coordination compounds represent a new class of promising highly energetic
materials with improved performance and stability. In this work, we used quantum
chemical calculations to predict detonation characteristics of selected nitro-acetylacetonato
complexes of transition metals. Electrostatic potential maps and bond dissociation energies
of C-NO2 bonds were calculated for these complexes and analyzed. Selected nitroacetylacetonato complexes were prepared and characterized by UV/VIS spectroscopy. The
results of the open-flame tests showed that nitro-acetylacetonato complexes burn upon
ignition and that these molecules could be used as a new class of highly energetic
materials.
Acknowledgment: This research was supported by the Science Fund of the Republic of
Serbia, PROMIS, #6066886, CD-HEM.",
journal = "58th Meeting of the Serbian Chemical Society, Belgrade, Serbia, 9th-10th June, 2022. In: Book of Abstracts and Proceedings",
title = "Nitro-acetylacetonato complexes as a new class of highly energetic materials: synthesis, characterization and quantum chemical studies",
url = "https://hdl.handle.net/21.15107/rcub_cherry_5829"
}

Kretić, Danijela  S., Veljković, I. S., Đunović, A. B.,& Veljković, D. Ž.. (2022). Nitro-acetylacetonato complexes as a new class of highly energetic materials: synthesis, characterization and quantum chemical studies. in 58th Meeting of the Serbian Chemical Society, Belgrade, Serbia, 9th-10th June, 2022. In: Book of Abstracts and Proceedings.
https://hdl.handle.net/21.15107/rcub_cherry_5829

Kretić, Danijela  S., Veljković IS, Đunović AB, Veljković DŽ. Nitro-acetylacetonato complexes as a new class of highly energetic materials: synthesis, characterization and quantum chemical studies. in 58th Meeting of the Serbian Chemical Society, Belgrade, Serbia, 9th-10th June, 2022. In: Book of Abstracts and Proceedings. 2022;.
https://hdl.handle.net/21.15107/rcub_cherry_5829 .

Kretić, Danijela  S., Veljković, Ivana S., Đunović, Aleksandra B., Veljković, Dušan Ž., "Nitro-acetylacetonato complexes as a new class of highly energetic materials: synthesis, characterization and quantum chemical studies" in 58th Meeting of the Serbian Chemical Society, Belgrade, Serbia, 9th-10th June, 2022. In: Book of Abstracts and Proceedings (2022),
https://hdl.handle.net/21.15107/rcub_cherry_5829 .

TY  - CONF
AU  - Veljković, Ivana S.
AU  - Radovanović, Jelena I.
AU  - Veljković, Dušan Ž.
PY  - 2022
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/5830
AB  - One of the key properties of explosives that makes them prone to detonation is a positive
charge above the central regions of the molecular surface. Electrostatic potential maps
were calculated for tetranitro-derivatives of benzene, naphthalene, anthracene, tetracene,
and pentacene. Results of calculations performed at PBE/6-311G** level show that with
the increase in the number of condensed aromatic rings positive values of electrostatic
potentials in the central regions of studied nitroaromatic molecules decreases.[1] Results
obtained by bond dissociation energy analysis are consistent with the calculated
electrostatic potential maps indicating that aromatic system size could be used as a tool to
modify the sensitivity toward detonation of nitroaromatic explosives.
1. I. Veljkovic, J. Radovanovic, D. Veljkovic, RSC Adv. 2021, 11, 31933.
Acknowledgment: This research was supported by the Science Fund of the Republic of
Serbia, PROMIS, #6066886, CD-HEM
C3  - 58th Meeting of the Serbian Chemical Society, Belgrade, Serbia, 9th-10th June, 2022. In: Book of Abstracts and Proceedings
T1  - Theoretical study of the influence of aromatic system size on the sensitivity of nitroaromatic explosives
UR  - https://hdl.handle.net/21.15107/rcub_cherry_5830
ER  - 

@conference{
author = "Veljković, Ivana S. and Radovanović, Jelena I. and Veljković, Dušan Ž.",
year = "2022",
abstract = "One of the key properties of explosives that makes them prone to detonation is a positive
charge above the central regions of the molecular surface. Electrostatic potential maps
were calculated for tetranitro-derivatives of benzene, naphthalene, anthracene, tetracene,
and pentacene. Results of calculations performed at PBE/6-311G** level show that with
the increase in the number of condensed aromatic rings positive values of electrostatic
potentials in the central regions of studied nitroaromatic molecules decreases.[1] Results
obtained by bond dissociation energy analysis are consistent with the calculated
electrostatic potential maps indicating that aromatic system size could be used as a tool to
modify the sensitivity toward detonation of nitroaromatic explosives.
1. I. Veljkovic, J. Radovanovic, D. Veljkovic, RSC Adv. 2021, 11, 31933.
Acknowledgment: This research was supported by the Science Fund of the Republic of
Serbia, PROMIS, #6066886, CD-HEM",
journal = "58th Meeting of the Serbian Chemical Society, Belgrade, Serbia, 9th-10th June, 2022. In: Book of Abstracts and Proceedings",
title = "Theoretical study of the influence of aromatic system size on the sensitivity of nitroaromatic explosives",
url = "https://hdl.handle.net/21.15107/rcub_cherry_5830"
}

Veljković, I. S., Radovanović, J. I.,& Veljković, D. Ž.. (2022). Theoretical study of the influence of aromatic system size on the sensitivity of nitroaromatic explosives. in 58th Meeting of the Serbian Chemical Society, Belgrade, Serbia, 9th-10th June, 2022. In: Book of Abstracts and Proceedings.
https://hdl.handle.net/21.15107/rcub_cherry_5830

Veljković IS, Radovanović JI, Veljković DŽ. Theoretical study of the influence of aromatic system size on the sensitivity of nitroaromatic explosives. in 58th Meeting of the Serbian Chemical Society, Belgrade, Serbia, 9th-10th June, 2022. In: Book of Abstracts and Proceedings. 2022;.
https://hdl.handle.net/21.15107/rcub_cherry_5830 .

Veljković, Ivana S., Radovanović, Jelena I., Veljković, Dušan Ž., "Theoretical study of the influence of aromatic system size on the sensitivity of nitroaromatic explosives" in 58th Meeting of the Serbian Chemical Society, Belgrade, Serbia, 9th-10th June, 2022. In: Book of Abstracts and Proceedings (2022),
https://hdl.handle.net/21.15107/rcub_cherry_5830 .

TY  - CONF
AU  - Kretić, Danijela S.
AU  - Veljković, Ivana S.
AU  - Veljković, Dušan Ž.
PY  - 2022
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/5831
AB  - Recent studies in high-energy material design revealed that coordination compounds
show excellent detonation performances. Earlier experimental studies found that the
nitro-acetylacеtonato aluminum (III) complex easily combusts in the air when heated.1
These findings indicate that the nitro-acetylacetonato metal derivatives may act as
potential energetic compounds. The intensive theoretical studies of classical explosives
formerly revealed that the impact sensitivity of high-energy molecules could be
predicted by analysis of molecular electrostatic potential over the C–NO2 bonds.2 This
concept is applied here.
In order to investigate their energetic properties, we calculated the molecular
electrostatic potential and bond dissociation energies for the weakest C-NO2 bonds for
several nitro-tris(acetylacetonato) complexes. The results show good agreement between
bond dissociation energies calculated for the weakest C-NO2 bonds and a slightly
positive electrostatic potential above the observed C-NO2 bonds. The bond dissociation
energies for studied complexes are close to the BDE value calculated for the 1,3,5-
triamino-2,4,6-trinitrobenzene classified as a significant low-sensitive explosive. We
also noticed that the metal ion replacement may be used for fine-tuning of the
electrostatic potential above the middle regions of the nitro-chelate rings. However, the
presented results show that these compounds have moderate sensitivity, and that the
positive electrostatic potential above the central area of the nitro-chelate rings could be
used for the assessment of detonation properties of chelate energetic molecules.
References
1. C. Đorđević, Croat. Chem. Acta 1963, 35, 129.
2. B.M. Rice, E.F.C. Byrd, J. Mater. Res. 2006, 10(21), 2444.
Acknowledgments
This research was supported by the Science Fund of the Republic of Serbia, PROMIS,
#6066886, CD-HEM.
C3  - 8th Conference of Young Chemists of Serbia, Belgrade, Serbia, 29th October, 2022. In: Book of Abstracts
T1  - The chelate complexes as an improved high-energy compounds
UR  - https://hdl.handle.net/21.15107/rcub_cherry_5831
ER  - 

@conference{
author = "Kretić, Danijela S. and Veljković, Ivana S. and Veljković, Dušan Ž.",
year = "2022",
abstract = "Recent studies in high-energy material design revealed that coordination compounds
show excellent detonation performances. Earlier experimental studies found that the
nitro-acetylacеtonato aluminum (III) complex easily combusts in the air when heated.1
These findings indicate that the nitro-acetylacetonato metal derivatives may act as
potential energetic compounds. The intensive theoretical studies of classical explosives
formerly revealed that the impact sensitivity of high-energy molecules could be
predicted by analysis of molecular electrostatic potential over the C–NO2 bonds.2 This
concept is applied here.
In order to investigate their energetic properties, we calculated the molecular
electrostatic potential and bond dissociation energies for the weakest C-NO2 bonds for
several nitro-tris(acetylacetonato) complexes. The results show good agreement between
bond dissociation energies calculated for the weakest C-NO2 bonds and a slightly
positive electrostatic potential above the observed C-NO2 bonds. The bond dissociation
energies for studied complexes are close to the BDE value calculated for the 1,3,5-
triamino-2,4,6-trinitrobenzene classified as a significant low-sensitive explosive. We
also noticed that the metal ion replacement may be used for fine-tuning of the
electrostatic potential above the middle regions of the nitro-chelate rings. However, the
presented results show that these compounds have moderate sensitivity, and that the
positive electrostatic potential above the central area of the nitro-chelate rings could be
used for the assessment of detonation properties of chelate energetic molecules.
References
1. C. Đorđević, Croat. Chem. Acta 1963, 35, 129.
2. B.M. Rice, E.F.C. Byrd, J. Mater. Res. 2006, 10(21), 2444.
Acknowledgments
This research was supported by the Science Fund of the Republic of Serbia, PROMIS,
#6066886, CD-HEM.",
journal = "8th Conference of Young Chemists of Serbia, Belgrade, Serbia, 29th October, 2022. In: Book of Abstracts",
title = "The chelate complexes as an improved high-energy compounds",
url = "https://hdl.handle.net/21.15107/rcub_cherry_5831"
}

Kretić, D. S., Veljković, I. S.,& Veljković, D. Ž.. (2022). The chelate complexes as an improved high-energy compounds. in 8th Conference of Young Chemists of Serbia, Belgrade, Serbia, 29th October, 2022. In: Book of Abstracts.
https://hdl.handle.net/21.15107/rcub_cherry_5831

Kretić DS, Veljković IS, Veljković DŽ. The chelate complexes as an improved high-energy compounds. in 8th Conference of Young Chemists of Serbia, Belgrade, Serbia, 29th October, 2022. In: Book of Abstracts. 2022;.
https://hdl.handle.net/21.15107/rcub_cherry_5831 .

Kretić, Danijela S., Veljković, Ivana S., Veljković, Dušan Ž., "The chelate complexes as an improved high-energy compounds" in 8th Conference of Young Chemists of Serbia, Belgrade, Serbia, 29th October, 2022. In: Book of Abstracts (2022),
https://hdl.handle.net/21.15107/rcub_cherry_5831 .

TY  - CONF
AU  - Đunović, Aleksandra B.
AU  - Veljković, Ivana S.
AU  - Veljković, Dušan Ž.
PY  - 2022
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/5832
AB  - Sensitivity towards detonation of high energetic materials (HEMs) and the positive
potential in the central regions of their molecular surfaces are directly related. The
presence of halogen atoms in HEMs creates the possibility for halogen bonding which
can be used for modifying of electrostatic potential values [1]. Also, it has been noticed
that the substitution of hydrogen atoms by halogen atoms in molecules like nitromethane
leads to a decrease of bond dissociation energy values (BDE) for the C–N bond [2].
In this paper, the geometries and potentials in the central regions of molecular surfaces
of 1,4-dihalo-5,8-dinitronaphthalene and 2,3-dihalo-5,8-dinitronaphthalene were
analyzed. Optimal geometries and maps of electrostatic potential (MEP) were calculated
using PBEPBE/6-311G** level of theory. The WFA-SAS program was used to obtain
MEP for the mentioned molecules. Bond dissociation energies for optimized geometries
were calculated using SAPT program.
Results showed that the potentials above the central regions of molecular sufaces in the
2,3-dihalo-5,8-dinitronaphthalene molecules are higher than in the case of 1,4-dihalo-
5,8-dinitronaphthalene analogues. The most significant difference was detected in the
case of molecules with chlorine as a substituent (up to 3 kcal/mol). However, the
dissociation energies of C–N bonds are higher for all 2,3-substituted dinitronaphthalenes
compared to 1,4-substituted analogues. There is a decrease in BDE values in both cases,
but it is more significant for the 1,4-substituted dinitronaphthalenes, where the BDE
value for 1,4-difluoro-5,8-dinitronaphthalene is more than 7 kcal/mol higher compared
to the BDE for iodine analogue.
References
1. A. B. Đunović, D. Ž. Veljković, CrystEngComm. 2021, 23, 6915.
2. G. M. Khrapkovskii, A. G. Shamov, R. V. Tsyshevsky, D. V. Chachkov, D. L. Egorov,
I. V. Aristov, Comput. Theor. Chem. 2012, 985, 80.
Acknowledgments
This research was supported by the Science Fund of the Republic of
Serbia, PROMIS, #6066886, CD-HEM.
C3  - 8th Conference of Young Chemists of Serbia, Belgrade, Serbia, 29th October, 2022. In: Book of Abstracts
T1  - Influence of the presence of halogen substituents on high-energy properties of nitroaromatic molecules
UR  - https://hdl.handle.net/21.15107/rcub_cherry_5832
ER  - 

@conference{
author = "Đunović, Aleksandra B. and Veljković, Ivana S. and Veljković, Dušan Ž.",
year = "2022",
abstract = "Sensitivity towards detonation of high energetic materials (HEMs) and the positive
potential in the central regions of their molecular surfaces are directly related. The
presence of halogen atoms in HEMs creates the possibility for halogen bonding which
can be used for modifying of electrostatic potential values [1]. Also, it has been noticed
that the substitution of hydrogen atoms by halogen atoms in molecules like nitromethane
leads to a decrease of bond dissociation energy values (BDE) for the C–N bond [2].
In this paper, the geometries and potentials in the central regions of molecular surfaces
of 1,4-dihalo-5,8-dinitronaphthalene and 2,3-dihalo-5,8-dinitronaphthalene were
analyzed. Optimal geometries and maps of electrostatic potential (MEP) were calculated
using PBEPBE/6-311G** level of theory. The WFA-SAS program was used to obtain
MEP for the mentioned molecules. Bond dissociation energies for optimized geometries
were calculated using SAPT program.
Results showed that the potentials above the central regions of molecular sufaces in the
2,3-dihalo-5,8-dinitronaphthalene molecules are higher than in the case of 1,4-dihalo-
5,8-dinitronaphthalene analogues. The most significant difference was detected in the
case of molecules with chlorine as a substituent (up to 3 kcal/mol). However, the
dissociation energies of C–N bonds are higher for all 2,3-substituted dinitronaphthalenes
compared to 1,4-substituted analogues. There is a decrease in BDE values in both cases,
but it is more significant for the 1,4-substituted dinitronaphthalenes, where the BDE
value for 1,4-difluoro-5,8-dinitronaphthalene is more than 7 kcal/mol higher compared
to the BDE for iodine analogue.
References
1. A. B. Đunović, D. Ž. Veljković, CrystEngComm. 2021, 23, 6915.
2. G. M. Khrapkovskii, A. G. Shamov, R. V. Tsyshevsky, D. V. Chachkov, D. L. Egorov,
I. V. Aristov, Comput. Theor. Chem. 2012, 985, 80.
Acknowledgments
This research was supported by the Science Fund of the Republic of
Serbia, PROMIS, #6066886, CD-HEM.",
journal = "8th Conference of Young Chemists of Serbia, Belgrade, Serbia, 29th October, 2022. In: Book of Abstracts",
title = "Influence of the presence of halogen substituents on high-energy properties of nitroaromatic molecules",
url = "https://hdl.handle.net/21.15107/rcub_cherry_5832"
}

Đunović, A. B., Veljković, I. S.,& Veljković, D. Ž.. (2022). Influence of the presence of halogen substituents on high-energy properties of nitroaromatic molecules. in 8th Conference of Young Chemists of Serbia, Belgrade, Serbia, 29th October, 2022. In: Book of Abstracts.
https://hdl.handle.net/21.15107/rcub_cherry_5832

Đunović AB, Veljković IS, Veljković DŽ. Influence of the presence of halogen substituents on high-energy properties of nitroaromatic molecules. in 8th Conference of Young Chemists of Serbia, Belgrade, Serbia, 29th October, 2022. In: Book of Abstracts. 2022;.
https://hdl.handle.net/21.15107/rcub_cherry_5832 .

Đunović, Aleksandra B., Veljković, Ivana S., Veljković, Dušan Ž., "Influence of the presence of halogen substituents on high-energy properties of nitroaromatic molecules" in 8th Conference of Young Chemists of Serbia, Belgrade, Serbia, 29th October, 2022. In: Book of Abstracts (2022),
https://hdl.handle.net/21.15107/rcub_cherry_5832 .

TY  - BOOK
AU  - Veljković, Dušan Ž.
AU  - Veljković, Ivana S.
PY  - 2022
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6293
PB  - Универзитет у Београду – Хемијски факултет
T1  - Рачунарско дизајнирање високоенергетских материјала
UR  - https://hdl.handle.net/21.15107/rcub_cherry_6293
ER  - 

@book{
author = "Veljković, Dušan Ž. and Veljković, Ivana S.",
year = "2022",
publisher = "Универзитет у Београду – Хемијски факултет",
title = "Рачунарско дизајнирање високоенергетских материјала",
url = "https://hdl.handle.net/21.15107/rcub_cherry_6293"
}

Veljković, D. Ž.,& Veljković, I. S.. (2022). Рачунарско дизајнирање високоенергетских материјала. 
Универзитет у Београду – Хемијски факултет..
https://hdl.handle.net/21.15107/rcub_cherry_6293

Veljković DŽ, Veljković IS. Рачунарско дизајнирање високоенергетских материјала. 2022;.
https://hdl.handle.net/21.15107/rcub_cherry_6293 .

Veljković, Dušan Ž., Veljković, Ivana S., "Рачунарско дизајнирање високоенергетских материјала" (2022),
https://hdl.handle.net/21.15107/rcub_cherry_6293 .

TY  - JOUR
AU  - Kretić, Danijela S.
AU  - Medaković, Vesna
AU  - Veljković, Dušan Ž.
PY  - 2022
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/5674
AB  - The computational design of explosives is becoming very popular since it represents a safe and environmentally friendly way of predicting the properties of these molecules. It is known that positive values of electrostatic potential in the central areas of the molecular surface are a good indicator of the sensitivity of high-energy materials towards detonation. The molecular electrostatic potential is routinely calculated for molecules of explosives using both geometries extracted from crystal structures, and computationally optimized geometries. Here we calculated and compared values of positive electrostatic potential in the centers of five classical high-energy molecules for geometries extracted from different crystal structures and theoretically optimized geometries. Density functional theory calculations performed at M06/cc-PVDZ level showed that there are significant differences in the values of electrostatic potentials in critical points obtained for different geometries of the same high-energy molecules. The study also showed that there was an excellent agreement in the values of electrostatic potentials calculated for optimized geometry of 1,3,5-trinitrobenzene and geometry of this molecule obtained by neutron diffraction experiments. The results of this study could help researchers in the area of the computational development of high-energy molecules to better design their studies and to avoid the production of erroneous results.
PB  - MDPI
T2  - Crystals
T1  - How Do Small Differences in Geometries Affect Electrostatic Potentials of High-Energy Molecules? Critical News from Critical Points
VL  - 12
IS  - 10
SP  - 1455
DO  - 10.3390/cryst12101455
ER  - 

@article{
author = "Kretić, Danijela S. and Medaković, Vesna and Veljković, Dušan Ž.",
year = "2022",
abstract = "The computational design of explosives is becoming very popular since it represents a safe and environmentally friendly way of predicting the properties of these molecules. It is known that positive values of electrostatic potential in the central areas of the molecular surface are a good indicator of the sensitivity of high-energy materials towards detonation. The molecular electrostatic potential is routinely calculated for molecules of explosives using both geometries extracted from crystal structures, and computationally optimized geometries. Here we calculated and compared values of positive electrostatic potential in the centers of five classical high-energy molecules for geometries extracted from different crystal structures and theoretically optimized geometries. Density functional theory calculations performed at M06/cc-PVDZ level showed that there are significant differences in the values of electrostatic potentials in critical points obtained for different geometries of the same high-energy molecules. The study also showed that there was an excellent agreement in the values of electrostatic potentials calculated for optimized geometry of 1,3,5-trinitrobenzene and geometry of this molecule obtained by neutron diffraction experiments. The results of this study could help researchers in the area of the computational development of high-energy molecules to better design their studies and to avoid the production of erroneous results.",
publisher = "MDPI",
journal = "Crystals",
title = "How Do Small Differences in Geometries Affect Electrostatic Potentials of High-Energy Molecules? Critical News from Critical Points",
volume = "12",
number = "10",
pages = "1455",
doi = "10.3390/cryst12101455"
}

Kretić, D. S., Medaković, V.,& Veljković, D. Ž.. (2022). How Do Small Differences in Geometries Affect Electrostatic Potentials of High-Energy Molecules? Critical News from Critical Points. in Crystals
MDPI., 12(10), 1455.
https://doi.org/10.3390/cryst12101455

Kretić DS, Medaković V, Veljković DŽ. How Do Small Differences in Geometries Affect Electrostatic Potentials of High-Energy Molecules? Critical News from Critical Points. in Crystals. 2022;12(10):1455.
doi:10.3390/cryst12101455 .

Kretić, Danijela S., Medaković, Vesna, Veljković, Dušan Ž., "How Do Small Differences in Geometries Affect Electrostatic Potentials of High-Energy Molecules? Critical News from Critical Points" in Crystals, 12, no. 10 (2022):1455,
https://doi.org/10.3390/cryst12101455 . .

TY  - DATA
AU  - Kretić, Danijela S.
AU  - Medaković, Vesna
AU  - Veljković, Dušan Ž.
PY  - 2022
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/5712
AB  - The computational design of explosives is becoming very popular since it represents a safe and environmentally friendly way of predicting the properties of these molecules. It is known that positive values of electrostatic potential in the central areas of the molecular surface are a good indicator of the sensitivity of high-energy materials towards detonation. The molecular electrostatic potential is routinely calculated for molecules of explosives using both geometries extracted from crystal structures, and computationally optimized geometries. Here we calculated and compared values of positive electrostatic potential in the centers of five classical high-energy molecules for geometries extracted from different crystal structures and theoretically optimized geometries. Density functional theory calculations performed at M06/cc-PVDZ level showed that there are significant differences in the values of electrostatic potentials in critical points obtained for different geometries of the same high-energy molecules. The study also showed that there was an excellent agreement in the values of electrostatic potentials calculated for optimized geometry of 1,3,5-trinitrobenzene and geometry of this molecule obtained by neutron diffraction experiments. The results of this study could help researchers in the area of the computational development of high-energy molecules to better design their studies and to avoid the production of erroneous results.
PB  - MDPI
T2  - Crystals
T1  - Supplementary material for: Kretić, D. S., Medaković, V. B., & Veljković, D. Ž. (2022). How Do Small Differences in Geometries Affect Electrostatic Potentials of High-Energy Molecules? Critical News from Critical Points. Crystals, 12(10), Article 10. https://doi.org/10.3390/cryst12101455
VL  - 12
IS  - 10
SP  - 1455
UR  - https://hdl.handle.net/21.15107/rcub_cherry_5712
ER  - 

@misc{
author = "Kretić, Danijela S. and Medaković, Vesna and Veljković, Dušan Ž.",
year = "2022",
abstract = "The computational design of explosives is becoming very popular since it represents a safe and environmentally friendly way of predicting the properties of these molecules. It is known that positive values of electrostatic potential in the central areas of the molecular surface are a good indicator of the sensitivity of high-energy materials towards detonation. The molecular electrostatic potential is routinely calculated for molecules of explosives using both geometries extracted from crystal structures, and computationally optimized geometries. Here we calculated and compared values of positive electrostatic potential in the centers of five classical high-energy molecules for geometries extracted from different crystal structures and theoretically optimized geometries. Density functional theory calculations performed at M06/cc-PVDZ level showed that there are significant differences in the values of electrostatic potentials in critical points obtained for different geometries of the same high-energy molecules. The study also showed that there was an excellent agreement in the values of electrostatic potentials calculated for optimized geometry of 1,3,5-trinitrobenzene and geometry of this molecule obtained by neutron diffraction experiments. The results of this study could help researchers in the area of the computational development of high-energy molecules to better design their studies and to avoid the production of erroneous results.",
publisher = "MDPI",
journal = "Crystals",
title = "Supplementary material for: Kretić, D. S., Medaković, V. B., & Veljković, D. Ž. (2022). How Do Small Differences in Geometries Affect Electrostatic Potentials of High-Energy Molecules? Critical News from Critical Points. Crystals, 12(10), Article 10. https://doi.org/10.3390/cryst12101455",
volume = "12",
number = "10",
pages = "1455",
url = "https://hdl.handle.net/21.15107/rcub_cherry_5712"
}

Kretić, D. S., Medaković, V.,& Veljković, D. Ž.. (2022). Supplementary material for: Kretić, D. S., Medaković, V. B., & Veljković, D. Ž. (2022). How Do Small Differences in Geometries Affect Electrostatic Potentials of High-Energy Molecules? Critical News from Critical Points. Crystals, 12(10), Article 10. https://doi.org/10.3390/cryst12101455. in Crystals
MDPI., 12(10), 1455.
https://hdl.handle.net/21.15107/rcub_cherry_5712

Kretić DS, Medaković V, Veljković DŽ. Supplementary material for: Kretić, D. S., Medaković, V. B., & Veljković, D. Ž. (2022). How Do Small Differences in Geometries Affect Electrostatic Potentials of High-Energy Molecules? Critical News from Critical Points. Crystals, 12(10), Article 10. https://doi.org/10.3390/cryst12101455. in Crystals. 2022;12(10):1455.
https://hdl.handle.net/21.15107/rcub_cherry_5712 .

Kretić, Danijela S., Medaković, Vesna, Veljković, Dušan Ž., "Supplementary material for: Kretić, D. S., Medaković, V. B., & Veljković, D. Ž. (2022). How Do Small Differences in Geometries Affect Electrostatic Potentials of High-Energy Molecules? Critical News from Critical Points. Crystals, 12(10), Article 10. https://doi.org/10.3390/cryst12101455" in Crystals, 12, no. 10 (2022):1455,
https://hdl.handle.net/21.15107/rcub_cherry_5712 .

TY  - JOUR
AU  - Živković, Jelena M.
AU  - Veljković, Dušan Ž.
AU  - Zarić, Snežana D.
PY  - 2022
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/4998
AB  - The hydrogen bonds of noncoordinated (NH/O) and coordinated ammonia (MLNH/O) with water molecules were studied by analyzing data in the Cambridge Structural Database (CSD) and by DFT calculations. The data from the CSD on the distribution of hydrogen bond dHO distances of the coordinated ammonia show a peak in the range of 2.0–2.2 Å with a significant number of hydrogen bonds in the range of 1.8–2.0 Å. Analysis of Hirshfeld surfaces showed that coordinated NH3 molecules are involved in numerous noncovalent contacts. The DFT calculations were performed on linear complexes of silver(I), square-planar complexes of platinum(II), tetrahedral complexes of zinc(II), and octahedral complexes of cobalt(III) by varying the charge of the complexes. The calculated data show that coordinated ammonia has stronger hydrogen bonds than noncoordinated ammonia, even for neutral complexes. The hydrogen bond energy of noncoordinated ammonia is −2.3 kcal/mol, while for coordinated ammonia, attractive interactions are in the range of −3.7 to −25.0 kcal/mol, depending on the metal ion and charge of the complex. The interaction energies for metal complexes from neutral to charged species are for the linear silver(I) complex from −6.0 to −10.7 kcal/mol, while for the square planar complex, interactions span from −5.9 to −19.9 kcal/mol. The tetrahedral zinc(II) complexes have interaction energy from −5.5 to −17.5 kcal/mol, while for the octahedral cobalt(III) complex, attractive interaction energies are from −3.7 to −25.0 kcal/mol. With the increasing charge of the metal complex, the hydrogen bond between coordinated ammonia and free water becomes stronger, and in accordance with that, the dHO distance becomes shorter. The bifurcated interaction is stronger than monofurcated for all complexes. The interaction energies correspond well with the electrostatic potential (Vs) values on interacting hydrogen atoms; the more positive Vs values on hydrogen atoms lead to stronger interaction. The hydrogen bond between ammonia and water molecules (−2.3 kcal/mol) is quite weak in comparison to the water/water hydrogen bond; it is 50% of the water/water hydrogen bond (−4.84 kcal/mol). Although the hydrogen bonds of coordinated ammonia are also weaker than hydrogen bonds of coordinated water molecules, the difference is smaller, indicating the importance of the coordination on the strength of hydrogen bonds.
PB  - ACS
T2  - Crystal Growth and Design
T1  - Strong Hydrogen Bonds of Coordinated Ammonia Molecules
VL  - 22
IS  - 1
SP  - 148
EP  - 158
DO  - 10.1021/acs.cgd.1c00685
ER  - 

@article{
author = "Živković, Jelena M. and Veljković, Dušan Ž. and Zarić, Snežana D.",
year = "2022",
abstract = "The hydrogen bonds of noncoordinated (NH/O) and coordinated ammonia (MLNH/O) with water molecules were studied by analyzing data in the Cambridge Structural Database (CSD) and by DFT calculations. The data from the CSD on the distribution of hydrogen bond dHO distances of the coordinated ammonia show a peak in the range of 2.0–2.2 Å with a significant number of hydrogen bonds in the range of 1.8–2.0 Å. Analysis of Hirshfeld surfaces showed that coordinated NH3 molecules are involved in numerous noncovalent contacts. The DFT calculations were performed on linear complexes of silver(I), square-planar complexes of platinum(II), tetrahedral complexes of zinc(II), and octahedral complexes of cobalt(III) by varying the charge of the complexes. The calculated data show that coordinated ammonia has stronger hydrogen bonds than noncoordinated ammonia, even for neutral complexes. The hydrogen bond energy of noncoordinated ammonia is −2.3 kcal/mol, while for coordinated ammonia, attractive interactions are in the range of −3.7 to −25.0 kcal/mol, depending on the metal ion and charge of the complex. The interaction energies for metal complexes from neutral to charged species are for the linear silver(I) complex from −6.0 to −10.7 kcal/mol, while for the square planar complex, interactions span from −5.9 to −19.9 kcal/mol. The tetrahedral zinc(II) complexes have interaction energy from −5.5 to −17.5 kcal/mol, while for the octahedral cobalt(III) complex, attractive interaction energies are from −3.7 to −25.0 kcal/mol. With the increasing charge of the metal complex, the hydrogen bond between coordinated ammonia and free water becomes stronger, and in accordance with that, the dHO distance becomes shorter. The bifurcated interaction is stronger than monofurcated for all complexes. The interaction energies correspond well with the electrostatic potential (Vs) values on interacting hydrogen atoms; the more positive Vs values on hydrogen atoms lead to stronger interaction. The hydrogen bond between ammonia and water molecules (−2.3 kcal/mol) is quite weak in comparison to the water/water hydrogen bond; it is 50% of the water/water hydrogen bond (−4.84 kcal/mol). Although the hydrogen bonds of coordinated ammonia are also weaker than hydrogen bonds of coordinated water molecules, the difference is smaller, indicating the importance of the coordination on the strength of hydrogen bonds.",
publisher = "ACS",
journal = "Crystal Growth and Design",
title = "Strong Hydrogen Bonds of Coordinated Ammonia Molecules",
volume = "22",
number = "1",
pages = "148-158",
doi = "10.1021/acs.cgd.1c00685"
}

Živković, J. M., Veljković, D. Ž.,& Zarić, S. D.. (2022). Strong Hydrogen Bonds of Coordinated Ammonia Molecules. in Crystal Growth and Design
ACS., 22(1), 148-158.
https://doi.org/10.1021/acs.cgd.1c00685

Živković JM, Veljković DŽ, Zarić SD. Strong Hydrogen Bonds of Coordinated Ammonia Molecules. in Crystal Growth and Design. 2022;22(1):148-158.
doi:10.1021/acs.cgd.1c00685 .

Živković, Jelena M., Veljković, Dušan Ž., Zarić, Snežana D., "Strong Hydrogen Bonds of Coordinated Ammonia Molecules" in Crystal Growth and Design, 22, no. 1 (2022):148-158,
https://doi.org/10.1021/acs.cgd.1c00685 . .

TY  - JOUR
AU  - Veljković, Ivana S.
AU  - Kretić, Danijela S.
AU  - Veljković, Dušan Ž.
PY  - 2021
UR  - https://pubs.rsc.org/en/content/articlelanding/2021/ce/d1ce00129a
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/4430
AB  - Non-covalent selenium–selenium interactions between selenium-containing organic molecules were studied in crystal structures from the Cambridge Structural Database and by high-level quantum chemical calculations. Se⋯Se contacts in the crystal structures were analyzed, and the most frequent patterns were identified and used to design the model systems for quantum chemical calculations. The strongest calculated Se⋯Se interaction (ΔECCSD(T)/CBS = −2.31 kcal mol−1) was identified in the model system with a mutual parallel orientation of interacting molecules. In the crystal structures, this orientation of molecules is predominant. In the geometry with the σ-hole bonding, the interaction is somewhat weaker (ΔECCSD(T)/CBS = −2.13 kcal mol−1). NCI analysis showed that Se⋯Se interaction in the most stable geometries is further enhanced by hydrogen bonding of Se–H⋯Se or C–H⋯Se type. The results of energy decomposition analysis (SAPT) calculations revealed that the nature of the Se⋯Se interaction is predominantly dispersive with a strong electrostatic contribution. The results of the energy decomposition analysis also suggest that the electrostatic component has a crucial role in defining the geometry of selenium–selenium interactions due to their directional nature.
PB  - The Royal Society of Chemistry
T2  - CrystEngComm
T2  - CrystEngCommCrystEngComm
T1  - Geometrical and energetic characteristics of Se⋯Se interactions in crystal structures of organoselenium molecules
VL  - 23
IS  - 18
SP  - 3383
EP  - 3390
DO  - 10.1039/D1CE00129A
ER  - 

@article{
author = "Veljković, Ivana S. and Kretić, Danijela S. and Veljković, Dušan Ž.",
year = "2021",
abstract = "Non-covalent selenium–selenium interactions between selenium-containing organic molecules were studied in crystal structures from the Cambridge Structural Database and by high-level quantum chemical calculations. Se⋯Se contacts in the crystal structures were analyzed, and the most frequent patterns were identified and used to design the model systems for quantum chemical calculations. The strongest calculated Se⋯Se interaction (ΔECCSD(T)/CBS = −2.31 kcal mol−1) was identified in the model system with a mutual parallel orientation of interacting molecules. In the crystal structures, this orientation of molecules is predominant. In the geometry with the σ-hole bonding, the interaction is somewhat weaker (ΔECCSD(T)/CBS = −2.13 kcal mol−1). NCI analysis showed that Se⋯Se interaction in the most stable geometries is further enhanced by hydrogen bonding of Se–H⋯Se or C–H⋯Se type. The results of energy decomposition analysis (SAPT) calculations revealed that the nature of the Se⋯Se interaction is predominantly dispersive with a strong electrostatic contribution. The results of the energy decomposition analysis also suggest that the electrostatic component has a crucial role in defining the geometry of selenium–selenium interactions due to their directional nature.",
publisher = "The Royal Society of Chemistry",
journal = "CrystEngComm, CrystEngCommCrystEngComm",
title = "Geometrical and energetic characteristics of Se⋯Se interactions in crystal structures of organoselenium molecules",
volume = "23",
number = "18",
pages = "3383-3390",
doi = "10.1039/D1CE00129A"
}

Veljković, I. S., Kretić, D. S.,& Veljković, D. Ž.. (2021). Geometrical and energetic characteristics of Se⋯Se interactions in crystal structures of organoselenium molecules. in CrystEngComm
The Royal Society of Chemistry., 23(18), 3383-3390.
https://doi.org/10.1039/D1CE00129A

Veljković IS, Kretić DS, Veljković DŽ. Geometrical and energetic characteristics of Se⋯Se interactions in crystal structures of organoselenium molecules. in CrystEngComm. 2021;23(18):3383-3390.
doi:10.1039/D1CE00129A .

Veljković, Ivana S., Kretić, Danijela S., Veljković, Dušan Ž., "Geometrical and energetic characteristics of Se⋯Se interactions in crystal structures of organoselenium molecules" in CrystEngComm, 23, no. 18 (2021):3383-3390,
https://doi.org/10.1039/D1CE00129A . .

TY  - DATA
AU  - Veljković, Ivana S.
AU  - Kretić, Danijela S.
AU  - Veljković, Dušan Ž.
PY  - 2021
UR  - https://pubs.rsc.org/en/content/articlelanding/2021/ce/d1ce00129a
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/4431
PB  - The Royal Society of Chemistry
T2  - CrystEngComm
T2  - CrystEngCommCrystEngComm
T1  - Supplementary data for the article: Veljković, I. S.; Kretić, D. S.; Veljković, D. Ž. Geometrical and Energetic Characteristics of Se⋯Se Interactions in Crystal Structures of Organoselenium Molecules. CrystEngComm 2021, 23 (18), 3383–3390. https://doi.org/10.1039/D1CE00129A.
UR  - https://hdl.handle.net/21.15107/rcub_cherry_4431
ER  - 

@misc{
author = "Veljković, Ivana S. and Kretić, Danijela S. and Veljković, Dušan Ž.",
year = "2021",
publisher = "The Royal Society of Chemistry",
journal = "CrystEngComm, CrystEngCommCrystEngComm",
title = "Supplementary data for the article: Veljković, I. S.; Kretić, D. S.; Veljković, D. Ž. Geometrical and Energetic Characteristics of Se⋯Se Interactions in Crystal Structures of Organoselenium Molecules. CrystEngComm 2021, 23 (18), 3383–3390. https://doi.org/10.1039/D1CE00129A.",
url = "https://hdl.handle.net/21.15107/rcub_cherry_4431"
}

Veljković, I. S., Kretić, D. S.,& Veljković, D. Ž.. (2021). Supplementary data for the article: Veljković, I. S.; Kretić, D. S.; Veljković, D. Ž. Geometrical and Energetic Characteristics of Se⋯Se Interactions in Crystal Structures of Organoselenium Molecules. CrystEngComm 2021, 23 (18), 3383–3390. https://doi.org/10.1039/D1CE00129A.. in CrystEngComm
The Royal Society of Chemistry..
https://hdl.handle.net/21.15107/rcub_cherry_4431

Veljković IS, Kretić DS, Veljković DŽ. Supplementary data for the article: Veljković, I. S.; Kretić, D. S.; Veljković, D. Ž. Geometrical and Energetic Characteristics of Se⋯Se Interactions in Crystal Structures of Organoselenium Molecules. CrystEngComm 2021, 23 (18), 3383–3390. https://doi.org/10.1039/D1CE00129A.. in CrystEngComm. 2021;.
https://hdl.handle.net/21.15107/rcub_cherry_4431 .

Veljković, Ivana S., Kretić, Danijela S., Veljković, Dušan Ž., "Supplementary data for the article: Veljković, I. S.; Kretić, D. S.; Veljković, D. Ž. Geometrical and Energetic Characteristics of Se⋯Se Interactions in Crystal Structures of Organoselenium Molecules. CrystEngComm 2021, 23 (18), 3383–3390. https://doi.org/10.1039/D1CE00129A." in CrystEngComm (2021),
https://hdl.handle.net/21.15107/rcub_cherry_4431 .

TY  - JOUR
AU  - Veljković, Ivana S.
AU  - Radovanović, Jelena
AU  - Veljković, Dušan Ž.
PY  - 2021
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/4803
AB  - Positive values of electrostatic potentials above the central regions of the molecular surface are strongly related to the high sensitivities of highly energetic molecules. The influence of aromatic system size on the positive values of electrostatic potentials and bond dissociation energies of C–NO2 bonds was studied by Density Functional Theory (DFT) calculations on a series of polycyclic nitroaromatic molecules. Calculations performed at PBE/6-311G** level showed that with the increase of the aromatic system size, values of positive electrostatic potential above the central areas of selected energetic molecules decrease from 32.78 kcal mol−1 (1,2,4,5-tetranitrobenzene) to 15.28 kcal mol−1 (2,3,9,10-tetranitropentacene) leading to the decrease in the sensitivities of these molecules towards detonation. Results of the analysis of electrostatic potential maps were in agreement with the trends in bond dissociation energies calculated for C–NO2 bonds of studied nitroaromatic molecules. Bond dissociation energies values indicate that the C–NO2 bond in the molecule of 1,2,4,5-tetranitrobenzene (56.72 kcal mol−1) is weaker compared to the nitroaromatic molecules with the additional condensed aromatic rings and with a similar arrangement of –NO2 groups (59.75 kcal mol−1 in the case of 2,3,9,10-tetranitropentacene). The influence of the mutual arrangement of –NO2 groups on the sensitivity of nitroaromatic molecules was also analyzed. Results obtained within this study could be of great importance for the development of new classes of highly energetic molecules with lower sensitivity towards detonation.
PB  - Royal Society  of Chemistry
T2  - RSC Advances
T1  - How aromatic system size affects the sensitivities of highly energetic molecules?
IS  - 11
SP  - 31933
EP  - 31940
DO  - 10.1039/d1ra06482g
ER  - 

@article{
author = "Veljković, Ivana S. and Radovanović, Jelena and Veljković, Dušan Ž.",
year = "2021",
abstract = "Positive values of electrostatic potentials above the central regions of the molecular surface are strongly related to the high sensitivities of highly energetic molecules. The influence of aromatic system size on the positive values of electrostatic potentials and bond dissociation energies of C–NO2 bonds was studied by Density Functional Theory (DFT) calculations on a series of polycyclic nitroaromatic molecules. Calculations performed at PBE/6-311G** level showed that with the increase of the aromatic system size, values of positive electrostatic potential above the central areas of selected energetic molecules decrease from 32.78 kcal mol−1 (1,2,4,5-tetranitrobenzene) to 15.28 kcal mol−1 (2,3,9,10-tetranitropentacene) leading to the decrease in the sensitivities of these molecules towards detonation. Results of the analysis of electrostatic potential maps were in agreement with the trends in bond dissociation energies calculated for C–NO2 bonds of studied nitroaromatic molecules. Bond dissociation energies values indicate that the C–NO2 bond in the molecule of 1,2,4,5-tetranitrobenzene (56.72 kcal mol−1) is weaker compared to the nitroaromatic molecules with the additional condensed aromatic rings and with a similar arrangement of –NO2 groups (59.75 kcal mol−1 in the case of 2,3,9,10-tetranitropentacene). The influence of the mutual arrangement of –NO2 groups on the sensitivity of nitroaromatic molecules was also analyzed. Results obtained within this study could be of great importance for the development of new classes of highly energetic molecules with lower sensitivity towards detonation.",
publisher = "Royal Society  of Chemistry",
journal = "RSC Advances",
title = "How aromatic system size affects the sensitivities of highly energetic molecules?",
number = "11",
pages = "31933-31940",
doi = "10.1039/d1ra06482g"
}

Veljković, I. S., Radovanović, J.,& Veljković, D. Ž.. (2021). How aromatic system size affects the sensitivities of highly energetic molecules?. in RSC Advances
Royal Society  of Chemistry.(11), 31933-31940.
https://doi.org/10.1039/d1ra06482g

Veljković IS, Radovanović J, Veljković DŽ. How aromatic system size affects the sensitivities of highly energetic molecules?. in RSC Advances. 2021;(11):31933-31940.
doi:10.1039/d1ra06482g .

Veljković, Ivana S., Radovanović, Jelena, Veljković, Dušan Ž., "How aromatic system size affects the sensitivities of highly energetic molecules?" in RSC Advances, no. 11 (2021):31933-31940,
https://doi.org/10.1039/d1ra06482g . .

TY  - DATA
AU  - Veljković, Ivana S.
AU  - Radovanović, Jelena
AU  - Veljković, Dušan Ž.
PY  - 2021
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/4804
PB  - Royal Society  of Chemistry
T2  - RSC Advances
T1  - Supplementary data for the article: Veljković, I. S.; Radovanović, J. I.; Veljković, D. Ž. How Aromatic System Size Affects the Sensitivities of Highly Energetic Molecules? RSC Adv. 2021, 11 (51), 31933–31940. https://doi.org/10.1039/D1RA06482G.
UR  - https://hdl.handle.net/21.15107/rcub_cherry_4804
ER  - 

@misc{
author = "Veljković, Ivana S. and Radovanović, Jelena and Veljković, Dušan Ž.",
year = "2021",
publisher = "Royal Society  of Chemistry",
journal = "RSC Advances",
title = "Supplementary data for the article: Veljković, I. S.; Radovanović, J. I.; Veljković, D. Ž. How Aromatic System Size Affects the Sensitivities of Highly Energetic Molecules? RSC Adv. 2021, 11 (51), 31933–31940. https://doi.org/10.1039/D1RA06482G.",
url = "https://hdl.handle.net/21.15107/rcub_cherry_4804"
}

Veljković, I. S., Radovanović, J.,& Veljković, D. Ž.. (2021). Supplementary data for the article: Veljković, I. S.; Radovanović, J. I.; Veljković, D. Ž. How Aromatic System Size Affects the Sensitivities of Highly Energetic Molecules? RSC Adv. 2021, 11 (51), 31933–31940. https://doi.org/10.1039/D1RA06482G.. in RSC Advances
Royal Society  of Chemistry..
https://hdl.handle.net/21.15107/rcub_cherry_4804

Veljković IS, Radovanović J, Veljković DŽ. Supplementary data for the article: Veljković, I. S.; Radovanović, J. I.; Veljković, D. Ž. How Aromatic System Size Affects the Sensitivities of Highly Energetic Molecules? RSC Adv. 2021, 11 (51), 31933–31940. https://doi.org/10.1039/D1RA06482G.. in RSC Advances. 2021;.
https://hdl.handle.net/21.15107/rcub_cherry_4804 .

Veljković, Ivana S., Radovanović, Jelena, Veljković, Dušan Ž., "Supplementary data for the article: Veljković, I. S.; Radovanović, J. I.; Veljković, D. Ž. How Aromatic System Size Affects the Sensitivities of Highly Energetic Molecules? RSC Adv. 2021, 11 (51), 31933–31940. https://doi.org/10.1039/D1RA06482G." in RSC Advances (2021),
https://hdl.handle.net/21.15107/rcub_cherry_4804 .

TY  - JOUR
AU  - Kretić, Danijela S.
AU  - Veljković, Ivana S.
AU  - Ðunović, Aleksandra B.
AU  - Veljković, Dušan Ž.
PY  - 2021
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/4827
AB  - The existence of areas of strongly positive electrostatic potential in the central regions of the molecular surface of high-energy molecules is a strong indicator that these compounds are very sensitive towards detonation. Development of high-energy compounds with reduced sensitivity towards detonation and high efficiency is hard to achieve since the energetic molecules with high performance are usually very sensitive. Here we used Density Functional Theory (DFT) calculations to study a series of bis(acetylacetonato) and nitro-bis(acetylacetonato) complexes and to elucidate their potential application as energy compounds with moderate sensitivities. We calculated electrostatic potential maps for these molecules and analyzed values of positive potential in the central portions of molecular surfaces in the context of their sensitivity towards detonation. Results of the analysis of the electrostatic potential demonstrated that nitro-bis(acetylacetonato) complexes of Cu and Zn have similar values of electrostatic potential in the central regions (25.25 and 25.06 kcal/mol, respectively) as conventional explosives like TNT (23.76 kcal/mol). Results of analysis of electrostatic potentials and bond dissociation energies for the C-NO2 bond indicate that nitro-bis(acetylacetonato) complexes could be used as potential energetic compounds with satisfactory sensitivity and performance.
PB  - MDPI
T2  - Molecules
T1  - Chelate coordination compounds as a new class of high-energy materials: The case of nitro-bis(acetylacetonato) complexes
VL  - 26
IS  - 18
SP  - 5438
DO  - 10.3390/molecules26185438
ER  - 

@article{
author = "Kretić, Danijela S. and Veljković, Ivana S. and Ðunović, Aleksandra B. and Veljković, Dušan Ž.",
year = "2021",
abstract = "The existence of areas of strongly positive electrostatic potential in the central regions of the molecular surface of high-energy molecules is a strong indicator that these compounds are very sensitive towards detonation. Development of high-energy compounds with reduced sensitivity towards detonation and high efficiency is hard to achieve since the energetic molecules with high performance are usually very sensitive. Here we used Density Functional Theory (DFT) calculations to study a series of bis(acetylacetonato) and nitro-bis(acetylacetonato) complexes and to elucidate their potential application as energy compounds with moderate sensitivities. We calculated electrostatic potential maps for these molecules and analyzed values of positive potential in the central portions of molecular surfaces in the context of their sensitivity towards detonation. Results of the analysis of the electrostatic potential demonstrated that nitro-bis(acetylacetonato) complexes of Cu and Zn have similar values of electrostatic potential in the central regions (25.25 and 25.06 kcal/mol, respectively) as conventional explosives like TNT (23.76 kcal/mol). Results of analysis of electrostatic potentials and bond dissociation energies for the C-NO2 bond indicate that nitro-bis(acetylacetonato) complexes could be used as potential energetic compounds with satisfactory sensitivity and performance.",
publisher = "MDPI",
journal = "Molecules",
title = "Chelate coordination compounds as a new class of high-energy materials: The case of nitro-bis(acetylacetonato) complexes",
volume = "26",
number = "18",
pages = "5438",
doi = "10.3390/molecules26185438"
}

Kretić, D. S., Veljković, I. S., Ðunović, A. B.,& Veljković, D. Ž.. (2021). Chelate coordination compounds as a new class of high-energy materials: The case of nitro-bis(acetylacetonato) complexes. in Molecules
MDPI., 26(18), 5438.
https://doi.org/10.3390/molecules26185438

Kretić DS, Veljković IS, Ðunović AB, Veljković DŽ. Chelate coordination compounds as a new class of high-energy materials: The case of nitro-bis(acetylacetonato) complexes. in Molecules. 2021;26(18):5438.
doi:10.3390/molecules26185438 .

Kretić, Danijela S., Veljković, Ivana S., Ðunović, Aleksandra B., Veljković, Dušan Ž., "Chelate coordination compounds as a new class of high-energy materials: The case of nitro-bis(acetylacetonato) complexes" in Molecules, 26, no. 18 (2021):5438,
https://doi.org/10.3390/molecules26185438 . .

TY  - DATA
AU  - Kretić, Danijela S.
AU  - Veljković, Ivana S.
AU  - Ðunović, Aleksandra B.
AU  - Veljković, Dušan Ž.
PY  - 2021
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/4828
PB  - MDPI
T2  - Molecules
T1  - Supplementary data for the article: Kretić, D. S.; Veljković, I. S.; Đunović, A. B.; Veljković, D. Ž. Chelate Coordination Compounds as a New Class of High-Energy Materials: The Case of Nitro-Bis(Acetylacetonato) Complexes. Molecules 2021, 26 (18), 5438. https://doi.org/10.3390/molecules26185438.
UR  - https://hdl.handle.net/21.15107/rcub_cherry_4828
ER  - 

@misc{
author = "Kretić, Danijela S. and Veljković, Ivana S. and Ðunović, Aleksandra B. and Veljković, Dušan Ž.",
year = "2021",
publisher = "MDPI",
journal = "Molecules",
title = "Supplementary data for the article: Kretić, D. S.; Veljković, I. S.; Đunović, A. B.; Veljković, D. Ž. Chelate Coordination Compounds as a New Class of High-Energy Materials: The Case of Nitro-Bis(Acetylacetonato) Complexes. Molecules 2021, 26 (18), 5438. https://doi.org/10.3390/molecules26185438.",
url = "https://hdl.handle.net/21.15107/rcub_cherry_4828"
}

Kretić, D. S., Veljković, I. S., Ðunović, A. B.,& Veljković, D. Ž.. (2021). Supplementary data for the article: Kretić, D. S.; Veljković, I. S.; Đunović, A. B.; Veljković, D. Ž. Chelate Coordination Compounds as a New Class of High-Energy Materials: The Case of Nitro-Bis(Acetylacetonato) Complexes. Molecules 2021, 26 (18), 5438. https://doi.org/10.3390/molecules26185438.. in Molecules
MDPI..
https://hdl.handle.net/21.15107/rcub_cherry_4828

Kretić DS, Veljković IS, Ðunović AB, Veljković DŽ. Supplementary data for the article: Kretić, D. S.; Veljković, I. S.; Đunović, A. B.; Veljković, D. Ž. Chelate Coordination Compounds as a New Class of High-Energy Materials: The Case of Nitro-Bis(Acetylacetonato) Complexes. Molecules 2021, 26 (18), 5438. https://doi.org/10.3390/molecules26185438.. in Molecules. 2021;.
https://hdl.handle.net/21.15107/rcub_cherry_4828 .

Kretić, Danijela S., Veljković, Ivana S., Ðunović, Aleksandra B., Veljković, Dušan Ž., "Supplementary data for the article: Kretić, D. S.; Veljković, I. S.; Đunović, A. B.; Veljković, D. Ž. Chelate Coordination Compounds as a New Class of High-Energy Materials: The Case of Nitro-Bis(Acetylacetonato) Complexes. Molecules 2021, 26 (18), 5438. https://doi.org/10.3390/molecules26185438." in Molecules (2021),
https://hdl.handle.net/21.15107/rcub_cherry_4828 .

TY  - CONF
AU  - Milovanović, Milan R.
AU  - Živković, Jelena M.
AU  - Ninković, Dragan
AU  - Blagojević Filipović, Jelena P.
AU  - Vojislavljević-Vasilev, Dubravka
AU  - Veljković, Ivana S.
AU  - Stanković, Ivana M.
AU  - Malenov, Dušan P.
AU  - Medaković, Vesna
AU  - Veljković, Dušan Ž.
AU  - Zarić, Snežana D.
PY  - 2021
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/5275
UR  - https://iucr25.org/
AB  - In the recent review it was point out that the crystal structures in the Cambridge Structural Database (CSD), collected, have contribute
to various fields of chemical research such as geometries of molecules, noncovalent interactions of molecules, and large assemblies of
molecules. The CSD also contributed to the study and the design of biologically active molecules and the study of gas storage and
delivery [1].
In our group we use analysis of the crystal structures in the CSD to recognize and characterize new types of noncovalent interactions
and to study already known noncovalent interactions. Based on the data from the CSD we can determine existence of the interactions,
frequency of the interactions, and preferred geometries of the interactions in the crystal structures. In addition, we perform quantum
chemical calculations to evaluate the energies of the interactions. Based on the calculated potential energy surfaces for the
interactions, we can determine the most stable geometries, as well as stability of various geometries. We also can determine the
interaction energies for the preferred geometries in the crystal structures. In the cases where the most preferred geometries in the
crystal structures are not the most stable geometries at the potential energy surface, one can find significant influence of the
supramolecular structures in the crystals.
Using this methodology our group recognized stacking interactions of planar metal-chelate rings; stacking interactions with organic
aromatic rings and stacking interactions between two chelate rings. The calculated energies indicate strong stacking interactions of
metal-chelate rings; the stacking of metal-chelate rings is stronger than stacking between two benzene molecules [2]. The data indicate
influence of the metal and ligand type in the metal chelate ring on the strength of the interactions. Our results also indicate strong
stacking interactions of coordinated aromatic rings [3]. Studies of interactions of coordinated water indicate stronger hydrogen bonds
and stronger OH/π interactions of coordinated in comparison to noncoordianted water molecule [4,5]. The calculations on OH/M
interactions between metal ion in square-planar complexes and water molecule indicate that these interactions are among the strongest
hydrogen bonds in any molecular system [6].
The studies on stacking interactions of benzene molecules in the crystal structures in the CSD show preference for interactions at large
horizontal displacements, while high level quantum chemical calculations indicate significantly strong interactions at large offsets; the
energy is 70% of the strongest stacking geometry [7].
PB  - Wiley
C3  - 25th Congress and General Assembly of the International Union of Crystallography, Prague, Czech Republic, August 2021
T1  - Study of noncovalent interactions using crystal structure data in the Cambridge Structural Database
VL  - A77
SP  - C192
UR  - https://hdl.handle.net/21.15107/rcub_cherry_5275
ER  - 

@conference{
author = "Milovanović, Milan R. and Živković, Jelena M. and Ninković, Dragan and Blagojević Filipović, Jelena P. and Vojislavljević-Vasilev, Dubravka and Veljković, Ivana S. and Stanković, Ivana M. and Malenov, Dušan P. and Medaković, Vesna and Veljković, Dušan Ž. and Zarić, Snežana D.",
year = "2021",
abstract = "In the recent review it was point out that the crystal structures in the Cambridge Structural Database (CSD), collected, have contribute
to various fields of chemical research such as geometries of molecules, noncovalent interactions of molecules, and large assemblies of
molecules. The CSD also contributed to the study and the design of biologically active molecules and the study of gas storage and
delivery [1].
In our group we use analysis of the crystal structures in the CSD to recognize and characterize new types of noncovalent interactions
and to study already known noncovalent interactions. Based on the data from the CSD we can determine existence of the interactions,
frequency of the interactions, and preferred geometries of the interactions in the crystal structures. In addition, we perform quantum
chemical calculations to evaluate the energies of the interactions. Based on the calculated potential energy surfaces for the
interactions, we can determine the most stable geometries, as well as stability of various geometries. We also can determine the
interaction energies for the preferred geometries in the crystal structures. In the cases where the most preferred geometries in the
crystal structures are not the most stable geometries at the potential energy surface, one can find significant influence of the
supramolecular structures in the crystals.
Using this methodology our group recognized stacking interactions of planar metal-chelate rings; stacking interactions with organic
aromatic rings and stacking interactions between two chelate rings. The calculated energies indicate strong stacking interactions of
metal-chelate rings; the stacking of metal-chelate rings is stronger than stacking between two benzene molecules [2]. The data indicate
influence of the metal and ligand type in the metal chelate ring on the strength of the interactions. Our results also indicate strong
stacking interactions of coordinated aromatic rings [3]. Studies of interactions of coordinated water indicate stronger hydrogen bonds
and stronger OH/π interactions of coordinated in comparison to noncoordianted water molecule [4,5]. The calculations on OH/M
interactions between metal ion in square-planar complexes and water molecule indicate that these interactions are among the strongest
hydrogen bonds in any molecular system [6].
The studies on stacking interactions of benzene molecules in the crystal structures in the CSD show preference for interactions at large
horizontal displacements, while high level quantum chemical calculations indicate significantly strong interactions at large offsets; the
energy is 70% of the strongest stacking geometry [7].",
publisher = "Wiley",
journal = "25th Congress and General Assembly of the International Union of Crystallography, Prague, Czech Republic, August 2021",
title = "Study of noncovalent interactions using crystal structure data in the Cambridge Structural Database",
volume = "A77",
pages = "C192",
url = "https://hdl.handle.net/21.15107/rcub_cherry_5275"
}

Milovanović, M. R., Živković, J. M., Ninković, D., Blagojević Filipović, J. P., Vojislavljević-Vasilev, D., Veljković, I. S., Stanković, I. M., Malenov, D. P., Medaković, V., Veljković, D. Ž.,& Zarić, S. D.. (2021). Study of noncovalent interactions using crystal structure data in the Cambridge Structural Database. in 25th Congress and General Assembly of the International Union of Crystallography, Prague, Czech Republic, August 2021
Wiley., A77, C192.
https://hdl.handle.net/21.15107/rcub_cherry_5275

Milovanović MR, Živković JM, Ninković D, Blagojević Filipović JP, Vojislavljević-Vasilev D, Veljković IS, Stanković IM, Malenov DP, Medaković V, Veljković DŽ, Zarić SD. Study of noncovalent interactions using crystal structure data in the Cambridge Structural Database. in 25th Congress and General Assembly of the International Union of Crystallography, Prague, Czech Republic, August 2021. 2021;A77:C192.
https://hdl.handle.net/21.15107/rcub_cherry_5275 .

Milovanović, Milan R., Živković, Jelena M., Ninković, Dragan, Blagojević Filipović, Jelena P., Vojislavljević-Vasilev, Dubravka, Veljković, Ivana S., Stanković, Ivana M., Malenov, Dušan P., Medaković, Vesna, Veljković, Dušan Ž., Zarić, Snežana D., "Study of noncovalent interactions using crystal structure data in the Cambridge Structural Database" in 25th Congress and General Assembly of the International Union of Crystallography, Prague, Czech Republic, August 2021, A77 (2021):C192,
https://hdl.handle.net/21.15107/rcub_cherry_5275 .

TY  - CONF
AU  - Milovanović, Milan R.
AU  - Živković, Jelena M.
AU  - Ninković, Dragan
AU  - Blagojević Filipović, Jelena P.
AU  - Vojislavljević-Vasilev, Dubravka
AU  - Veljković, Ivana S.
AU  - Stanković, Ivana M.
AU  - Malenov, Dušan P.
AU  - Medaković, Vesna
AU  - Veljković, Dušan Ž.
AU  - Zarić, Snežana D.
PY  - 2021
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/5274
AB  - The analysis of the crystal structures in the CSD was used to recognize and characterize new types of noncovalent interactions. It was also used to study already known noncovalent interactions. Based on the data from the CSD we can determine existence of the interactions, frequency of the interactions, and preferred geometries of the interactions in the crystal structures [1,2].
The quantum chemical calculations were performed to evaluate the energies of the interactions. For the preferred geometries in the crystal structures we can calculate the interaction energies. By calculating potential energy surfaces for the interactions, we can determine the most stable geometries, as well as stability of various geometries [1,2].
Using this methodology our group recognized stacking interactions of planar metal-chelate rings; stacking interactions with organic aromatic rings, and stacking interactions between two chelate rings. The calculated energies showed that the stacking of metal-chelate rings is stronger than stacking between two benzene molecules. Studies of interactions of coordinated ligands indicate stronger noncovalent interactions that interactions of noncoordinated molecules [2].

REFERENCES
[1] Ninković, D. B., Blagojević Filipović, J. P., Hall, M. B., Brothers, E. N., Zarić, S. D. (2020) ACS Central Science, 6, 420.
[2] Malenov, D. P., Zarić, S. D. (2020) Cood. Chem. Rev. 419, 213338.
PB  - Society of Physical Chemists of Serbia
C3  - 15th International Conference on Fundamental and Applied Aspects of Physical Chemistry, Book of Abstracts
T1  - Study of noncovalent interactions using crystal strucutre data and quantum chemical calculations
UR  - https://hdl.handle.net/21.15107/rcub_cherry_5274
ER  - 

@conference{
author = "Milovanović, Milan R. and Živković, Jelena M. and Ninković, Dragan and Blagojević Filipović, Jelena P. and Vojislavljević-Vasilev, Dubravka and Veljković, Ivana S. and Stanković, Ivana M. and Malenov, Dušan P. and Medaković, Vesna and Veljković, Dušan Ž. and Zarić, Snežana D.",
year = "2021",
abstract = "The analysis of the crystal structures in the CSD was used to recognize and characterize new types of noncovalent interactions. It was also used to study already known noncovalent interactions. Based on the data from the CSD we can determine existence of the interactions, frequency of the interactions, and preferred geometries of the interactions in the crystal structures [1,2].
The quantum chemical calculations were performed to evaluate the energies of the interactions. For the preferred geometries in the crystal structures we can calculate the interaction energies. By calculating potential energy surfaces for the interactions, we can determine the most stable geometries, as well as stability of various geometries [1,2].
Using this methodology our group recognized stacking interactions of planar metal-chelate rings; stacking interactions with organic aromatic rings, and stacking interactions between two chelate rings. The calculated energies showed that the stacking of metal-chelate rings is stronger than stacking between two benzene molecules. Studies of interactions of coordinated ligands indicate stronger noncovalent interactions that interactions of noncoordinated molecules [2].

REFERENCES
[1] Ninković, D. B., Blagojević Filipović, J. P., Hall, M. B., Brothers, E. N., Zarić, S. D. (2020) ACS Central Science, 6, 420.
[2] Malenov, D. P., Zarić, S. D. (2020) Cood. Chem. Rev. 419, 213338.",
publisher = "Society of Physical Chemists of Serbia",
journal = "15th International Conference on Fundamental and Applied Aspects of Physical Chemistry, Book of Abstracts",
title = "Study of noncovalent interactions using crystal strucutre data and quantum chemical calculations",
url = "https://hdl.handle.net/21.15107/rcub_cherry_5274"
}

Milovanović, M. R., Živković, J. M., Ninković, D., Blagojević Filipović, J. P., Vojislavljević-Vasilev, D., Veljković, I. S., Stanković, I. M., Malenov, D. P., Medaković, V., Veljković, D. Ž.,& Zarić, S. D.. (2021). Study of noncovalent interactions using crystal strucutre data and quantum chemical calculations. in 15th International Conference on Fundamental and Applied Aspects of Physical Chemistry, Book of Abstracts
Society of Physical Chemists of Serbia..
https://hdl.handle.net/21.15107/rcub_cherry_5274

Milovanović MR, Živković JM, Ninković D, Blagojević Filipović JP, Vojislavljević-Vasilev D, Veljković IS, Stanković IM, Malenov DP, Medaković V, Veljković DŽ, Zarić SD. Study of noncovalent interactions using crystal strucutre data and quantum chemical calculations. in 15th International Conference on Fundamental and Applied Aspects of Physical Chemistry, Book of Abstracts. 2021;.
https://hdl.handle.net/21.15107/rcub_cherry_5274 .

Milovanović, Milan R., Živković, Jelena M., Ninković, Dragan, Blagojević Filipović, Jelena P., Vojislavljević-Vasilev, Dubravka, Veljković, Ivana S., Stanković, Ivana M., Malenov, Dušan P., Medaković, Vesna, Veljković, Dušan Ž., Zarić, Snežana D., "Study of noncovalent interactions using crystal strucutre data and quantum chemical calculations" in 15th International Conference on Fundamental and Applied Aspects of Physical Chemistry, Book of Abstracts (2021),
https://hdl.handle.net/21.15107/rcub_cherry_5274 .