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  - 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  - THES
AU  - Malinić, Miroslavka
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6096
AB  - Osobine molekula visokoenergetskih materijala često se predviđaju korišćenjem kvantnohemijskih proračuna imajući u vidu njihovu visoku reaktivnost i podložnost detonaciji. Ovo se posebno odnosi na molekule sa značajnim odstupanjima od uobičajenih geometrija jer napregnutost sistema dodatno utiče na količinu energije koja se oslobađa prilikom detonacije. Mnogi ovakvi molekuli još uvek nisu sintetisani u laboratorijama što dodatno opravdava upotrebu teorijskih metoda prilikom opisivanja njihovih osobina.
U ovom radu su proučavane detonacione karakteristike molekula kubana, piramidana i tetraedrana kao i njihovih nitro, amino- i metil-derivata. Detonacione karakteristike ovih molekula su proučavane putem analize izračunatih mapa elektrostatičkog potencijala i toplota formiranja ovih molekula. Za potrebe ovih proračuna korišćene su semi-empirijske AM1 i RM3 metoda. Na osnovu analize navedenih parametara procenjen je uticaj broja i vrste supstituenata na detonacione karakteristike proučavanih molekula.
T1  - Teorijsko proučavanje detonacionih karakteristika derivata kubana, piramidana i tetraedrana
SP  - 2
EP  - 37
UR  - https://hdl.handle.net/21.15107/rcub_cherry_6096
ER  - 

@misc{
author = "Malinić, Miroslavka",
year = "2023",
abstract = "Osobine molekula visokoenergetskih materijala često se predviđaju korišćenjem kvantnohemijskih proračuna imajući u vidu njihovu visoku reaktivnost i podložnost detonaciji. Ovo se posebno odnosi na molekule sa značajnim odstupanjima od uobičajenih geometrija jer napregnutost sistema dodatno utiče na količinu energije koja se oslobađa prilikom detonacije. Mnogi ovakvi molekuli još uvek nisu sintetisani u laboratorijama što dodatno opravdava upotrebu teorijskih metoda prilikom opisivanja njihovih osobina.
U ovom radu su proučavane detonacione karakteristike molekula kubana, piramidana i tetraedrana kao i njihovih nitro, amino- i metil-derivata. Detonacione karakteristike ovih molekula su proučavane putem analize izračunatih mapa elektrostatičkog potencijala i toplota formiranja ovih molekula. Za potrebe ovih proračuna korišćene su semi-empirijske AM1 i RM3 metoda. Na osnovu analize navedenih parametara procenjen je uticaj broja i vrste supstituenata na detonacione karakteristike proučavanih molekula.",
title = "Teorijsko proučavanje detonacionih karakteristika derivata kubana, piramidana i tetraedrana",
pages = "2-37",
url = "https://hdl.handle.net/21.15107/rcub_cherry_6096"
}

Malinić, M.. (2023). Teorijsko proučavanje detonacionih karakteristika derivata kubana, piramidana i tetraedrana. , 2-37.
https://hdl.handle.net/21.15107/rcub_cherry_6096

Malinić M. Teorijsko proučavanje detonacionih karakteristika derivata kubana, piramidana i tetraedrana. 2023;:2-37.
https://hdl.handle.net/21.15107/rcub_cherry_6096 .

Malinić, Miroslavka, "Teorijsko proučavanje detonacionih karakteristika derivata kubana, piramidana i tetraedrana" (2023):2-37,
https://hdl.handle.net/21.15107/rcub_cherry_6096 .

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  - 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  - 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  - 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  - Zarić, Snežana D.
AU  - Malenov, Dušan P.
AU  - Veljković, Ivana S.
AU  - Ninković, Dragan
AU  - Veljković, Dušan Ž.
PY  - 2021
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/5355
AB  - Design of new classes of high energetic materials (HEM) with lower sensitivity towards 
detonation is the ultimate goal of numerous experimental and theoretical studies.[1] One 
of the most important properties that define the impact sensitivity of HEM molecules is 
the value of molecular electrostatic potential (MEP) above the central regions of molecular 
surface. Positive values of MEP are strongly related to high sensitivity of HEM molecules 
towards detonation.[2] In our previous work, we showed that it is possible to modify MEP 
of chelate complexes by careful selection of ligands and metal atoms.[3] In this work, we 
calculated MEPs for series of metallocene molecules and analysed results in the context 
of their possible detonation properties. 
Calculations performed at B3LYP/def2TZVP level showed that negative values of MEP above 
the center of the cyclopentadienyl ligand of ferrocene (-16.55 kcal/mol) were changed to 
positive values (7.11 kcal/mol) upon the addition of NO2 substituent to cyclopentadienyl 
ligand. Results of DFT calculations also showed that changing of transition metal atom 
in metallocene molecule could be used for fine-tuning of electrostatic potential values 
above the central region of cyclopentadienyl ligands.
C3  - XXIV Conference on Organometallic Chemistry (EuCOMC XXIV Conference), Madrid, Spain, September 1-3, 2021
T1  - Modification of electrostatic potentials of organometallic compounds as a tool in a design of new class of high energetic materials
SP  - 164
EP  - 164
UR  - https://hdl.handle.net/21.15107/rcub_cherry_5355
ER  - 

@conference{
author = "Zarić, Snežana D. and Malenov, Dušan P. and Veljković, Ivana S. and Ninković, Dragan and Veljković, Dušan Ž.",
year = "2021",
abstract = "Design of new classes of high energetic materials (HEM) with lower sensitivity towards 
detonation is the ultimate goal of numerous experimental and theoretical studies.[1] One 
of the most important properties that define the impact sensitivity of HEM molecules is 
the value of molecular electrostatic potential (MEP) above the central regions of molecular 
surface. Positive values of MEP are strongly related to high sensitivity of HEM molecules 
towards detonation.[2] In our previous work, we showed that it is possible to modify MEP 
of chelate complexes by careful selection of ligands and metal atoms.[3] In this work, we 
calculated MEPs for series of metallocene molecules and analysed results in the context 
of their possible detonation properties. 
Calculations performed at B3LYP/def2TZVP level showed that negative values of MEP above 
the center of the cyclopentadienyl ligand of ferrocene (-16.55 kcal/mol) were changed to 
positive values (7.11 kcal/mol) upon the addition of NO2 substituent to cyclopentadienyl 
ligand. Results of DFT calculations also showed that changing of transition metal atom 
in metallocene molecule could be used for fine-tuning of electrostatic potential values 
above the central region of cyclopentadienyl ligands.",
journal = "XXIV Conference on Organometallic Chemistry (EuCOMC XXIV Conference), Madrid, Spain, September 1-3, 2021",
title = "Modification of electrostatic potentials of organometallic compounds as a tool in a design of new class of high energetic materials",
pages = "164-164",
url = "https://hdl.handle.net/21.15107/rcub_cherry_5355"
}

Zarić, S. D., Malenov, D. P., Veljković, I. S., Ninković, D.,& Veljković, D. Ž.. (2021). Modification of electrostatic potentials of organometallic compounds as a tool in a design of new class of high energetic materials. in XXIV Conference on Organometallic Chemistry (EuCOMC XXIV Conference), Madrid, Spain, September 1-3, 2021, 164-164.
https://hdl.handle.net/21.15107/rcub_cherry_5355

Zarić SD, Malenov DP, Veljković IS, Ninković D, Veljković DŽ. Modification of electrostatic potentials of organometallic compounds as a tool in a design of new class of high energetic materials. in XXIV Conference on Organometallic Chemistry (EuCOMC XXIV Conference), Madrid, Spain, September 1-3, 2021. 2021;:164-164.
https://hdl.handle.net/21.15107/rcub_cherry_5355 .

Zarić, Snežana D., Malenov, Dušan P., Veljković, Ivana S., Ninković, Dragan, Veljković, Dušan Ž., "Modification of electrostatic potentials of organometallic compounds as a tool in a design of new class of high energetic materials" in XXIV Conference on Organometallic Chemistry (EuCOMC XXIV Conference), Madrid, Spain, September 1-3, 2021 (2021):164-164,
https://hdl.handle.net/21.15107/rcub_cherry_5355 .

TY  - CONF
AU  - Veljković, Dušan Ž.
AU  - Kretić, Danijela S.
AU  - Veljković, Ivana S.
AU  - Malenov, Dušan P.
AU  - Ninković, Dragan
AU  - Zarić, Snežana D.
PY  - 2021
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/5356
AB  - The development of new classes of high energetic materials (HEM) with high efficiency and low impact sensitivity is in the focus of
numerous experimental and theoretical studies [1]. However, the high efficiency of HEM molecules is usually related to the high
sensitivity towards detonation [2]. It is known that the sensitivity of HEM molecules towards detonation depends on many factors,
including oxygen balance, energy content, and positive values of electrostatic potential above the central regions of the molecular
surface. Analysis of positive values of molecular electrostatic potentials (MEP) showed to be an excellent tool in the assessment of
impact sensitivities of high energetic molecules since positive values of MEP above the central regions of molecules are associated
with high sensitivity towards detonation of HEM molecules [2]. Here we analysed the influence of hydrogen bonding on the values of
the electrostatic potentials of fragments of HEM molecules extracted from crystal structures [3].
Crystal structures of three selected high energetic molecules were extracted from Cambridge Structural Database (CSD) and analysed
in terms of non-covalent interactions. Three well-known HEM molecules were selected for the analysis: 1,3,5-Trinitrobenzene (TNB),
2,4,6-Trinitrophenol (TNP), and 2,4,6-Trinitrotoluene (TNT). Geometries of these molecules were used for electrostatic potentials
calculations and for the design of model systems for interaction energies calculations. Electrostatic potential maps were calculated for
TNB, TNP, and TNT geometries extracted from crystal structures for free molecules and molecules involved in hydrogen bonding.
Values of electrostatic potentials above the central regions of molecules were analysed and compared for non-bonded HEM molecules
and HEM molecules involved in hydrogen bonding.
Analysis of crystal structures showed that selected HEM molecules are involved in three types of hydrogen bonds: O-H…O-N
interactions, C-H…O-H interactions, and in the case of TNP molecule O-H…O-H interactions. Analysis of positive values of the
electrostatic potentials showed that hydrogen bonds have a significant influence on the values of the electrostatic potential in the
central regions of HEM molecules. Calculations performed at M06/cc-PVDZ level showed that in the case when HEM molecules are
involved in hydrogen bonding as hydrogen atom donors, positive values of electrostatic potentials in the centres of molecules
decreased by 20 – 25%. In the case when HEM molecules were involved in hydrogen bonding as hydrogen atom acceptors, positive
values of electrostatic potentials in the centres of HEM molecules increased by 10%.
Results presented in this study show that hydrogen bonds could be used as a tool for the modification of positive values of MEP above
the central regions of HEM molecules and for the modification of their sensitivities towards detonation. Moderate change of positive
electrostatic potential values above the central regions of HEM molecules upon formation of hydrogen bonds provide an opportunity
for fine-tuning of sensitivities of HEM molecules towards detonation.
C3  - Microsymposium, Acta Cryst.
T1  - Role of hydrogen bonding in modifications of impact sensitivities of high energetic materials:  evidence from crystal structures and quantum chemical calculations
SP  - 76
EP  - 76
UR  - https://hdl.handle.net/21.15107/rcub_cherry_5356
ER  - 

@conference{
author = "Veljković, Dušan Ž. and Kretić, Danijela S. and Veljković, Ivana S. and Malenov, Dušan P. and Ninković, Dragan and Zarić, Snežana D.",
year = "2021",
abstract = "The development of new classes of high energetic materials (HEM) with high efficiency and low impact sensitivity is in the focus of
numerous experimental and theoretical studies [1]. However, the high efficiency of HEM molecules is usually related to the high
sensitivity towards detonation [2]. It is known that the sensitivity of HEM molecules towards detonation depends on many factors,
including oxygen balance, energy content, and positive values of electrostatic potential above the central regions of the molecular
surface. Analysis of positive values of molecular electrostatic potentials (MEP) showed to be an excellent tool in the assessment of
impact sensitivities of high energetic molecules since positive values of MEP above the central regions of molecules are associated
with high sensitivity towards detonation of HEM molecules [2]. Here we analysed the influence of hydrogen bonding on the values of
the electrostatic potentials of fragments of HEM molecules extracted from crystal structures [3].
Crystal structures of three selected high energetic molecules were extracted from Cambridge Structural Database (CSD) and analysed
in terms of non-covalent interactions. Three well-known HEM molecules were selected for the analysis: 1,3,5-Trinitrobenzene (TNB),
2,4,6-Trinitrophenol (TNP), and 2,4,6-Trinitrotoluene (TNT). Geometries of these molecules were used for electrostatic potentials
calculations and for the design of model systems for interaction energies calculations. Electrostatic potential maps were calculated for
TNB, TNP, and TNT geometries extracted from crystal structures for free molecules and molecules involved in hydrogen bonding.
Values of electrostatic potentials above the central regions of molecules were analysed and compared for non-bonded HEM molecules
and HEM molecules involved in hydrogen bonding.
Analysis of crystal structures showed that selected HEM molecules are involved in three types of hydrogen bonds: O-H…O-N
interactions, C-H…O-H interactions, and in the case of TNP molecule O-H…O-H interactions. Analysis of positive values of the
electrostatic potentials showed that hydrogen bonds have a significant influence on the values of the electrostatic potential in the
central regions of HEM molecules. Calculations performed at M06/cc-PVDZ level showed that in the case when HEM molecules are
involved in hydrogen bonding as hydrogen atom donors, positive values of electrostatic potentials in the centres of molecules
decreased by 20 – 25%. In the case when HEM molecules were involved in hydrogen bonding as hydrogen atom acceptors, positive
values of electrostatic potentials in the centres of HEM molecules increased by 10%.
Results presented in this study show that hydrogen bonds could be used as a tool for the modification of positive values of MEP above
the central regions of HEM molecules and for the modification of their sensitivities towards detonation. Moderate change of positive
electrostatic potential values above the central regions of HEM molecules upon formation of hydrogen bonds provide an opportunity
for fine-tuning of sensitivities of HEM molecules towards detonation.",
journal = "Microsymposium, Acta Cryst.",
title = "Role of hydrogen bonding in modifications of impact sensitivities of high energetic materials:  evidence from crystal structures and quantum chemical calculations",
pages = "76-76",
url = "https://hdl.handle.net/21.15107/rcub_cherry_5356"
}

Veljković, D. Ž., Kretić, D. S., Veljković, I. S., Malenov, D. P., Ninković, D.,& Zarić, S. D.. (2021). Role of hydrogen bonding in modifications of impact sensitivities of high energetic materials:  evidence from crystal structures and quantum chemical calculations. in Microsymposium, Acta Cryst., 76-76.
https://hdl.handle.net/21.15107/rcub_cherry_5356

Veljković DŽ, Kretić DS, Veljković IS, Malenov DP, Ninković D, Zarić SD. Role of hydrogen bonding in modifications of impact sensitivities of high energetic materials:  evidence from crystal structures and quantum chemical calculations. in Microsymposium, Acta Cryst.. 2021;:76-76.
https://hdl.handle.net/21.15107/rcub_cherry_5356 .

Veljković, Dušan Ž., Kretić, Danijela S., Veljković, Ivana S., Malenov, Dušan P., Ninković, Dragan, Zarić, Snežana D., "Role of hydrogen bonding in modifications of impact sensitivities of high energetic materials:  evidence from crystal structures and quantum chemical calculations" in Microsymposium, Acta Cryst. (2021):76-76,
https://hdl.handle.net/21.15107/rcub_cherry_5356 .

TY  - CONF
AU  - Veljković, Dušan Ž.
AU  - Kretić, Danijela S.
AU  - Malenov, Dušan P.
AU  - Veljković, Ivana S.
AU  - Ninković, Dragan
AU  - Zarić, Snežana D.
PY  - 2021
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/5375
AB  - У овом раду смо испитивали утицај нековалентних интеракција на електростатичке 
потенцијале и осетљивост ка детонацији одабраних високоенергетских молекула. Резултати 
прорачуна рађених на M06/cc-PVDZ нивоу су показали да водоничне везе значајно утичу на 
вредности електростатичког потенцијала и осетљивост ка детонацији високоенергетских 
молекула. У случајевима када високоенергетски молекул игра улогу акцептора водоника, 
вредности електростатичког потенцијала изнад центара високоенергетских молекула се 
смањују за 20-25%. Ово даје могућност за коришћење водоничног везивања за 
модификовање осетљивости високоенергетских молекула.
PB  - Beograd : Srpsko hemijsko društvo
C3  - 57. Savetovanje Srpskog hemijskog društva, Kragujevac 18. i 19. jun 2021.
T1  - Улога нековалентних интеракција у модификовању особина високоенергетских  материјала
T1  - Role of non-covalent interactions in modification of properties of high energetic materials
SP  - 98
EP  - 98
UR  - https://hdl.handle.net/21.15107/rcub_cherry_5375
ER  - 

@conference{
author = "Veljković, Dušan Ž. and Kretić, Danijela S. and Malenov, Dušan P. and Veljković, Ivana S. and Ninković, Dragan and Zarić, Snežana D.",
year = "2021",
abstract = "У овом раду смо испитивали утицај нековалентних интеракција на електростатичке 
потенцијале и осетљивост ка детонацији одабраних високоенергетских молекула. Резултати 
прорачуна рађених на M06/cc-PVDZ нивоу су показали да водоничне везе значајно утичу на 
вредности електростатичког потенцијала и осетљивост ка детонацији високоенергетских 
молекула. У случајевима када високоенергетски молекул игра улогу акцептора водоника, 
вредности електростатичког потенцијала изнад центара високоенергетских молекула се 
смањују за 20-25%. Ово даје могућност за коришћење водоничног везивања за 
модификовање осетљивости високоенергетских молекула.",
publisher = "Beograd : Srpsko hemijsko društvo",
journal = "57. Savetovanje Srpskog hemijskog društva, Kragujevac 18. i 19. jun 2021.",
title = "Улога нековалентних интеракција у модификовању особина високоенергетских  материјала, Role of non-covalent interactions in modification of properties of high energetic materials",
pages = "98-98",
url = "https://hdl.handle.net/21.15107/rcub_cherry_5375"
}

Veljković, D. Ž., Kretić, D. S., Malenov, D. P., Veljković, I. S., Ninković, D.,& Zarić, S. D.. (2021). Улога нековалентних интеракција у модификовању особина високоенергетских  материјала. in 57. Savetovanje Srpskog hemijskog društva, Kragujevac 18. i 19. jun 2021.
Beograd : Srpsko hemijsko društvo., 98-98.
https://hdl.handle.net/21.15107/rcub_cherry_5375

Veljković DŽ, Kretić DS, Malenov DP, Veljković IS, Ninković D, Zarić SD. Улога нековалентних интеракција у модификовању особина високоенергетских  материјала. in 57. Savetovanje Srpskog hemijskog društva, Kragujevac 18. i 19. jun 2021.. 2021;:98-98.
https://hdl.handle.net/21.15107/rcub_cherry_5375 .

Veljković, Dušan Ž., Kretić, Danijela S., Malenov, Dušan P., Veljković, Ivana S., Ninković, Dragan, Zarić, Snežana D., "Улога нековалентних интеракција у модификовању особина високоенергетских  материјала" in 57. Savetovanje Srpskog hemijskog društva, Kragujevac 18. i 19. jun 2021. (2021):98-98,
https://hdl.handle.net/21.15107/rcub_cherry_5375 .

TY  - CONF
AU  - Đunović, Aleksandra B.
AU  - Kretić, Danijela S.
AU  - Veljković, Ivana S.
AU  - Veljković, Dušan Ž.
PY  - 2021
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/5376
AB  - Изразито позитивне вредности молекулског електростатичког потенцијала (MEP) у
централним регијама високоенергетских молекула (HEM) представљају један од
најважнијих фактора који утиче на осетљивост ових молекула ка детонацији [1,2]. Веома
позитивне вредности електростатичког потенцијала су индикатор високе осетљивости
енергетских молекула у односу на механички удар.
У овом раду су коришћени прорачуни засновани на теорији функционала густине (DFT) да
би се расветлио утицај нековалентних интеракција у кристалним структурама експлозива на
вредности електростатичког потенцијала одабраних нитроароматичних молекула. Да би се
проучио утицај нековалентног везивања на електростатичке потенцијале испитиваних
молекула, примери нитроароматичних једињења у којима постоји водонична и/или халогена
веза издвојени су из Кембричке базе структурних података.
Резултати прорачуна рађених на M06/cc-PVDZ нивоу показали су да постоје значајне
разлике у утицају водоничног везивања на електростатичке потенцијале енергетских
молекула у зависности од тога да ли енергетски молекули играју улогу донора или
акцептора водоника. У случају молекула 2,4,6-тринитрофенола (кристална структура KO-
DYIM) који истовремено учествује у водоничном везивању као акцептор (O–H...O–N
интеракција) и донор (O–H...O интеракција) атома водоника, израчуната вредност
електростатичког потенцијала изнад центра површине молекула је 23,44 kcal/mol. Након
уклањања молекула воде из окружења, вредност електростатичког потенцијала је порасла
на 28,13 kcal/mol. Ове разлике у вредностима електростатичког потенцијала између
водонично везаних и слободних HEM молекула пружају могућност контроле осетљивости
ка детонацији ових високоенергетских једињења.
PB  - Српско кристалографско друштво
C3  - XXVII Конференција Српског кристалографског друштва, Крагујевац, 2021
T1  - Улога нековалентних интеракција у контроли осетљивости високоенергетских молекула ка детонацији
T1  - Role of noncovalent interactions in the control of the sensitivity of high energetic molecules towards detonation
SP  - 14
EP  - 14
UR  - https://hdl.handle.net/21.15107/rcub_cherry_5376
ER  - 

@conference{
author = "Đunović, Aleksandra B. and Kretić, Danijela S. and Veljković, Ivana S. and Veljković, Dušan Ž.",
year = "2021",
abstract = "Изразито позитивне вредности молекулског електростатичког потенцијала (MEP) у
централним регијама високоенергетских молекула (HEM) представљају један од
најважнијих фактора који утиче на осетљивост ових молекула ка детонацији [1,2]. Веома
позитивне вредности електростатичког потенцијала су индикатор високе осетљивости
енергетских молекула у односу на механички удар.
У овом раду су коришћени прорачуни засновани на теорији функционала густине (DFT) да
би се расветлио утицај нековалентних интеракција у кристалним структурама експлозива на
вредности електростатичког потенцијала одабраних нитроароматичних молекула. Да би се
проучио утицај нековалентног везивања на електростатичке потенцијале испитиваних
молекула, примери нитроароматичних једињења у којима постоји водонична и/или халогена
веза издвојени су из Кембричке базе структурних података.
Резултати прорачуна рађених на M06/cc-PVDZ нивоу показали су да постоје значајне
разлике у утицају водоничног везивања на електростатичке потенцијале енергетских
молекула у зависности од тога да ли енергетски молекули играју улогу донора или
акцептора водоника. У случају молекула 2,4,6-тринитрофенола (кристална структура KO-
DYIM) који истовремено учествује у водоничном везивању као акцептор (O–H...O–N
интеракција) и донор (O–H...O интеракција) атома водоника, израчуната вредност
електростатичког потенцијала изнад центра површине молекула је 23,44 kcal/mol. Након
уклањања молекула воде из окружења, вредност електростатичког потенцијала је порасла
на 28,13 kcal/mol. Ове разлике у вредностима електростатичког потенцијала између
водонично везаних и слободних HEM молекула пружају могућност контроле осетљивости
ка детонацији ових високоенергетских једињења.",
publisher = "Српско кристалографско друштво",
journal = "XXVII Конференција Српског кристалографског друштва, Крагујевац, 2021",
title = "Улога нековалентних интеракција у контроли осетљивости високоенергетских молекула ка детонацији, Role of noncovalent interactions in the control of the sensitivity of high energetic molecules towards detonation",
pages = "14-14",
url = "https://hdl.handle.net/21.15107/rcub_cherry_5376"
}

Đunović, A. B., Kretić, D. S., Veljković, I. S.,& Veljković, D. Ž.. (2021). Улога нековалентних интеракција у контроли осетљивости високоенергетских молекула ка детонацији. in XXVII Конференција Српског кристалографског друштва, Крагујевац, 2021
Српско кристалографско друштво., 14-14.
https://hdl.handle.net/21.15107/rcub_cherry_5376

Đunović AB, Kretić DS, Veljković IS, Veljković DŽ. Улога нековалентних интеракција у контроли осетљивости високоенергетских молекула ка детонацији. in XXVII Конференција Српског кристалографског друштва, Крагујевац, 2021. 2021;:14-14.
https://hdl.handle.net/21.15107/rcub_cherry_5376 .

Đunović, Aleksandra B., Kretić, Danijela S., Veljković, Ivana S., Veljković, Dušan Ž., "Улога нековалентних интеракција у контроли осетљивости високоенергетских молекула ка детонацији" in XXVII Конференција Српског кристалографског друштва, Крагујевац, 2021 (2021):14-14,
https://hdl.handle.net/21.15107/rcub_cherry_5376 .

TY  - JOUR
AU  - Kretić, Danijela S.
AU  - Radovanović, Jelena
AU  - Veljković, Dušan Ž.
PY  - 2021
UR  - https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp00189b
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/4527
AB  - Strongly positive electrostatic potential in the central areas of molecules of energetic materials is one of the most important factors that determines the sensitivity of these molecules towards detonation. Quantum chemical and density functional theory calculations were used to reveal the influence of hydrogen bonding on the values of electrostatic potential above the central areas of molecules of three conventional explosives: 1,3,5-trinitrobenzene, 2,4,6-trinitrophenol, and 2,4,6-trinitrotoluene. Both the case when energetic molecules act as hydrogen atom donors and when they act as hydrogen atom acceptors were considered. Results of the calculations performed using the M06/cc-PVDZ level of theory showed that there are significant differences in the influence of hydrogen bonding on the electrostatic potential of energetic molecules acting as hydrogen atom donors and hydrogen atom acceptors. In the case when energetic molecules act as hydrogen acceptors, an increase of 10% in the strength of positive electrostatic potential was identified. In the case when energetic molecules act as hydrogen atom donors, a significant decrease (20–25%) in the strength of the positive potential on the molecular surface was calculated. These differences give an opportunity for fine-tuning the impact sensitivities of energetic compounds and provide new guidelines for the design of explosives with desirable characteristics.
T2  - Physical Chemistry Chemical Physics
T2  - Physical Chemistry Chemical PhysicsPhys. Chem. Chem. Phys.
T1  - Can the sensitivity of energetic materials be tuned by using hydrogen bonds? Another look at the role of hydrogen bonding in the design of high energetic compounds
VL  - 23
IS  - 12
SP  - 7472
EP  - 7479
DO  - 10.1039/D1CP00189B
ER  - 

@article{
author = "Kretić, Danijela S. and Radovanović, Jelena and Veljković, Dušan Ž.",
year = "2021",
abstract = "Strongly positive electrostatic potential in the central areas of molecules of energetic materials is one of the most important factors that determines the sensitivity of these molecules towards detonation. Quantum chemical and density functional theory calculations were used to reveal the influence of hydrogen bonding on the values of electrostatic potential above the central areas of molecules of three conventional explosives: 1,3,5-trinitrobenzene, 2,4,6-trinitrophenol, and 2,4,6-trinitrotoluene. Both the case when energetic molecules act as hydrogen atom donors and when they act as hydrogen atom acceptors were considered. Results of the calculations performed using the M06/cc-PVDZ level of theory showed that there are significant differences in the influence of hydrogen bonding on the electrostatic potential of energetic molecules acting as hydrogen atom donors and hydrogen atom acceptors. In the case when energetic molecules act as hydrogen acceptors, an increase of 10% in the strength of positive electrostatic potential was identified. In the case when energetic molecules act as hydrogen atom donors, a significant decrease (20–25%) in the strength of the positive potential on the molecular surface was calculated. These differences give an opportunity for fine-tuning the impact sensitivities of energetic compounds and provide new guidelines for the design of explosives with desirable characteristics.",
journal = "Physical Chemistry Chemical Physics, Physical Chemistry Chemical PhysicsPhys. Chem. Chem. Phys.",
title = "Can the sensitivity of energetic materials be tuned by using hydrogen bonds? Another look at the role of hydrogen bonding in the design of high energetic compounds",
volume = "23",
number = "12",
pages = "7472-7479",
doi = "10.1039/D1CP00189B"
}

Kretić, D. S., Radovanović, J.,& Veljković, D. Ž.. (2021). Can the sensitivity of energetic materials be tuned by using hydrogen bonds? Another look at the role of hydrogen bonding in the design of high energetic compounds. in Physical Chemistry Chemical Physics, 23(12), 7472-7479.
https://doi.org/10.1039/D1CP00189B

Kretić DS, Radovanović J, Veljković DŽ. Can the sensitivity of energetic materials be tuned by using hydrogen bonds? Another look at the role of hydrogen bonding in the design of high energetic compounds. in Physical Chemistry Chemical Physics. 2021;23(12):7472-7479.
doi:10.1039/D1CP00189B .

Kretić, Danijela S., Radovanović, Jelena, Veljković, Dušan Ž., "Can the sensitivity of energetic materials be tuned by using hydrogen bonds? Another look at the role of hydrogen bonding in the design of high energetic compounds" in Physical Chemistry Chemical Physics, 23, no. 12 (2021):7472-7479,
https://doi.org/10.1039/D1CP00189B . .

TY  - DATA
AU  - Kretić, Danijela S.
AU  - Radovanović, Jelena
AU  - Veljković, Dušan Ž.
PY  - 2021
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/4528
T2  - Physical Chemistry Chemical Physics
T1  - Supplementary data for the article: Kretić, D. S.; Radovanović, J. I.; Veljković, D. Ž. Can the Sensitivity of Energetic Materials Be Tuned by Using Hydrogen Bonds? Another Look at the Role of Hydrogen Bonding in the Design of High Energetic Compounds. Phys. Chem. Chem. Phys. 2021, 23 (12), 7472–7479. https://doi.org/10.1039/D1CP00189B.
UR  - https://hdl.handle.net/21.15107/rcub_cherry_4528
ER  - 

@misc{
author = "Kretić, Danijela S. and Radovanović, Jelena and Veljković, Dušan Ž.",
year = "2021",
journal = "Physical Chemistry Chemical Physics",
title = "Supplementary data for the article: Kretić, D. S.; Radovanović, J. I.; Veljković, D. Ž. Can the Sensitivity of Energetic Materials Be Tuned by Using Hydrogen Bonds? Another Look at the Role of Hydrogen Bonding in the Design of High Energetic Compounds. Phys. Chem. Chem. Phys. 2021, 23 (12), 7472–7479. https://doi.org/10.1039/D1CP00189B.",
url = "https://hdl.handle.net/21.15107/rcub_cherry_4528"
}

Kretić, D. S., Radovanović, J.,& Veljković, D. Ž.. (2021). Supplementary data for the article: Kretić, D. S.; Radovanović, J. I.; Veljković, D. Ž. Can the Sensitivity of Energetic Materials Be Tuned by Using Hydrogen Bonds? Another Look at the Role of Hydrogen Bonding in the Design of High Energetic Compounds. Phys. Chem. Chem. Phys. 2021, 23 (12), 7472–7479. https://doi.org/10.1039/D1CP00189B.. in Physical Chemistry Chemical Physics.
https://hdl.handle.net/21.15107/rcub_cherry_4528

Kretić DS, Radovanović J, Veljković DŽ. Supplementary data for the article: Kretić, D. S.; Radovanović, J. I.; Veljković, D. Ž. Can the Sensitivity of Energetic Materials Be Tuned by Using Hydrogen Bonds? Another Look at the Role of Hydrogen Bonding in the Design of High Energetic Compounds. Phys. Chem. Chem. Phys. 2021, 23 (12), 7472–7479. https://doi.org/10.1039/D1CP00189B.. in Physical Chemistry Chemical Physics. 2021;.
https://hdl.handle.net/21.15107/rcub_cherry_4528 .

Kretić, Danijela S., Radovanović, Jelena, Veljković, Dušan Ž., "Supplementary data for the article: Kretić, D. S.; Radovanović, J. I.; Veljković, D. Ž. Can the Sensitivity of Energetic Materials Be Tuned by Using Hydrogen Bonds? Another Look at the Role of Hydrogen Bonding in the Design of High Energetic Compounds. Phys. Chem. Chem. Phys. 2021, 23 (12), 7472–7479. https://doi.org/10.1039/D1CP00189B." in Physical Chemistry Chemical Physics (2021),
https://hdl.handle.net/21.15107/rcub_cherry_4528 .

TY  - CONF
AU  - Ninković, Dragan
AU  - Đunović, Aleksandra B.
AU  - Veljković, Dušan Ž.
PY  - 2021
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/5377
AB  - Предвиђање особина високоенергетских једињења помоћу метода Теорије функционала
густине (DFT) је циљ великог броја теоријских студија [1]. Један од најзначајнијих алата за
предвиђање осетљивости високоенергетских молекула ка детонацији су мапе
електростатичког потенцијала (MEP). Познато је да молекули класичних C, H, N, O -
експлозива имају веома позитивне вредности електростатичког потенцијала у централним
регионима површине молекула [2]. Иако је познато да водонично везивање може да утиче
на осетљивост високоенергетских молекула [3], утицај халогеног везивања у молекулима
који садрже атоме халогена још увек није расветљен.
У оквиру овог рада претражена је Кембричка база структурних података (CSD) у потрази за
кристалним структурама експлозива који садрже халогене елементе. На основу анализе
халогеног везивања у овим структурама, направљени су модел системи за DFT прорачуне и
израчунате су мапе електростатичких потенцијала. Анализа резултата прорачуна је показала
да се халогено везивање може користити за подешавање вредности електростатичких
потенцијала изнад централних делова енергетских молекула. Резултати ове студије могу
бити од значаја за развијање нових високоенергетских материјала који садрже халогене
елементе.
PB  - Српско кристалографско друштво
C3  - XXVII Конференција Српског кристалографског друштва, Крагујевац, 2021
T1  - Утицај халогеног везивања на осетљивост ка детонацији високоенергетских молекула
T1  - Influence of halogen bonding on the sensitivity of high-energy molecules towards detonation
SP  - 78
EP  - 78
UR  - https://hdl.handle.net/21.15107/rcub_cherry_5377
ER  - 

@conference{
author = "Ninković, Dragan and Đunović, Aleksandra B. and Veljković, Dušan Ž.",
year = "2021",
abstract = "Предвиђање особина високоенергетских једињења помоћу метода Теорије функционала
густине (DFT) је циљ великог броја теоријских студија [1]. Један од најзначајнијих алата за
предвиђање осетљивости високоенергетских молекула ка детонацији су мапе
електростатичког потенцијала (MEP). Познато је да молекули класичних C, H, N, O -
експлозива имају веома позитивне вредности електростатичког потенцијала у централним
регионима површине молекула [2]. Иако је познато да водонично везивање може да утиче
на осетљивост високоенергетских молекула [3], утицај халогеног везивања у молекулима
који садрже атоме халогена још увек није расветљен.
У оквиру овог рада претражена је Кембричка база структурних података (CSD) у потрази за
кристалним структурама експлозива који садрже халогене елементе. На основу анализе
халогеног везивања у овим структурама, направљени су модел системи за DFT прорачуне и
израчунате су мапе електростатичких потенцијала. Анализа резултата прорачуна је показала
да се халогено везивање може користити за подешавање вредности електростатичких
потенцијала изнад централних делова енергетских молекула. Резултати ове студије могу
бити од значаја за развијање нових високоенергетских материјала који садрже халогене
елементе.",
publisher = "Српско кристалографско друштво",
journal = "XXVII Конференција Српског кристалографског друштва, Крагујевац, 2021",
title = "Утицај халогеног везивања на осетљивост ка детонацији високоенергетских молекула, Influence of halogen bonding on the sensitivity of high-energy molecules towards detonation",
pages = "78-78",
url = "https://hdl.handle.net/21.15107/rcub_cherry_5377"
}

Ninković, D., Đunović, A. B.,& Veljković, D. Ž.. (2021). Утицај халогеног везивања на осетљивост ка детонацији високоенергетских молекула. in XXVII Конференција Српског кристалографског друштва, Крагујевац, 2021
Српско кристалографско друштво., 78-78.
https://hdl.handle.net/21.15107/rcub_cherry_5377

Ninković D, Đunović AB, Veljković DŽ. Утицај халогеног везивања на осетљивост ка детонацији високоенергетских молекула. in XXVII Конференција Српског кристалографског друштва, Крагујевац, 2021. 2021;:78-78.
https://hdl.handle.net/21.15107/rcub_cherry_5377 .

Ninković, Dragan, Đunović, Aleksandra B., Veljković, Dušan Ž., "Утицај халогеног везивања на осетљивост ка детонацији високоенергетских молекула" in XXVII Конференција Српског кристалографског друштва, Крагујевац, 2021 (2021):78-78,
https://hdl.handle.net/21.15107/rcub_cherry_5377 .

TY  - THES
AU  - Radovanović, Jelena
PY  - 2021
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/4557
AB  - Poznato je da je elektrostatički potencijal na površini molekula jedan od ključnih faktora za predviđanje osetljivosti eksploziva i da veća pozitivnost potencijala rezultuje osetljivijim eksplozivom. U ovoj studiji su ispitani nitro derivati benzena, naftalena, antracena i tetracena primenom B3LYP metode sa CC-PVDZ baznim setom. Na osnovu dobijenih mapa elektrostatičkog potencijala, utvrđeno je da povećanje broja prstenova u molekulu ima uticaj na smanjenje pozitivnosti potencijala u centru molekula. Takođe, pokazano je da raspored i blizina nitro grupa u molekulu imaju uticaj na vrednosti potencijala u kritičnim tačkama. Ispitan je i uticaj hloro i formil grupe na elektrostatički potencijal u centru nitro derivata antracena i tetracena, pri čemu su dobijene pozitivnije vrednosti potencijala. Ovi rezultati mogu poslužiti za dizajniranje novih, manje osetljivih visokoenergetskih materijala.
T1  - Uticaj veličine aromatičnog sistema na karakteristike nitroaromatičnih energetskih molekula
SP  - 1
EP  - 63
UR  - https://hdl.handle.net/21.15107/rcub_cherry_4557
ER  - 

@mastersthesis{
author = "Radovanović, Jelena",
year = "2021",
abstract = "Poznato je da je elektrostatički potencijal na površini molekula jedan od ključnih faktora za predviđanje osetljivosti eksploziva i da veća pozitivnost potencijala rezultuje osetljivijim eksplozivom. U ovoj studiji su ispitani nitro derivati benzena, naftalena, antracena i tetracena primenom B3LYP metode sa CC-PVDZ baznim setom. Na osnovu dobijenih mapa elektrostatičkog potencijala, utvrđeno je da povećanje broja prstenova u molekulu ima uticaj na smanjenje pozitivnosti potencijala u centru molekula. Takođe, pokazano je da raspored i blizina nitro grupa u molekulu imaju uticaj na vrednosti potencijala u kritičnim tačkama. Ispitan je i uticaj hloro i formil grupe na elektrostatički potencijal u centru nitro derivata antracena i tetracena, pri čemu su dobijene pozitivnije vrednosti potencijala. Ovi rezultati mogu poslužiti za dizajniranje novih, manje osetljivih visokoenergetskih materijala.",
title = "Uticaj veličine aromatičnog sistema na karakteristike nitroaromatičnih energetskih molekula",
pages = "1-63",
url = "https://hdl.handle.net/21.15107/rcub_cherry_4557"
}

Radovanović, J.. (2021). Uticaj veličine aromatičnog sistema na karakteristike nitroaromatičnih energetskih molekula. , 1-63.
https://hdl.handle.net/21.15107/rcub_cherry_4557

Radovanović J. Uticaj veličine aromatičnog sistema na karakteristike nitroaromatičnih energetskih molekula. 2021;:1-63.
https://hdl.handle.net/21.15107/rcub_cherry_4557 .

Radovanović, Jelena, "Uticaj veličine aromatičnog sistema na karakteristike nitroaromatičnih energetskih molekula" (2021):1-63,
https://hdl.handle.net/21.15107/rcub_cherry_4557 .

TY  - THES
AU  - Uletilović, Nevena
PY  - 2021
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/4653
AB  - U okviru ovog rada, ispitivana je priroda O-N···M interakcija između O-N fragmenta molekula vode i kvadratno-planarnog acetilacetonato kompleksa [M(acac)L2], gde su kao metali korišćeni Pt(II), Ir(I), Pd(II) i Rh(I), a kao ligandi etilendiamin, H2O, CO, CN− i OH−. Urađeni su proračuni dekompozicije ukupne energije za model sisteme u kojima su prisutne O-N···M interakcije primenom SAPT0 metode i aug-cc-pvdz baznog seta. Rezultati koji su dobijeni ovim proračunima nam ukazuju da su najjače interakcije ostvarene u model sistemu [Rh(acac)(en)]∙∙∙HON gde ukupna energija iznosi −8,69 kcal/mol. Ove interakcije su prevashodno elektrostatičke prirode, s obzirom da u stabilizaciji energije interakcije, elektrostatika ima najveći doprinos u odnosu na ostale komponente ukupne energije. Kod slabijih O-N···M interakcija, disperzija ima najveći uticaj na takvu prirodu interakcije. Navedena vrednost ukupne interakcije od −8,69 kcal/mol takođe pokazuje da O–H···M interakcije grade značajno jače interakcije nego kod klasične vodonične veze između dva molekula vode gde je ΔE = −4,43 kcal/mol. Zapaženo je da se najjače interakcije ostvaruju kod kompleksa gde su metali iridijum i rodijum, i kada se kao ligand koristi etilendiamin.
T1  - Kvantnohemijsko proučavanje prirode O-N···M interakcija između molekula vode i kvadratno-planarnih helatnih kompleksa Pt(II), Ir(I), Pd(II) i Rh(I)
SP  - 2
EP  - 41
UR  - https://hdl.handle.net/21.15107/rcub_cherry_4653
ER  - 

@mastersthesis{
author = "Uletilović, Nevena",
year = "2021",
abstract = "U okviru ovog rada, ispitivana je priroda O-N···M interakcija između O-N fragmenta molekula vode i kvadratno-planarnog acetilacetonato kompleksa [M(acac)L2], gde su kao metali korišćeni Pt(II), Ir(I), Pd(II) i Rh(I), a kao ligandi etilendiamin, H2O, CO, CN− i OH−. Urađeni su proračuni dekompozicije ukupne energije za model sisteme u kojima su prisutne O-N···M interakcije primenom SAPT0 metode i aug-cc-pvdz baznog seta. Rezultati koji su dobijeni ovim proračunima nam ukazuju da su najjače interakcije ostvarene u model sistemu [Rh(acac)(en)]∙∙∙HON gde ukupna energija iznosi −8,69 kcal/mol. Ove interakcije su prevashodno elektrostatičke prirode, s obzirom da u stabilizaciji energije interakcije, elektrostatika ima najveći doprinos u odnosu na ostale komponente ukupne energije. Kod slabijih O-N···M interakcija, disperzija ima najveći uticaj na takvu prirodu interakcije. Navedena vrednost ukupne interakcije od −8,69 kcal/mol takođe pokazuje da O–H···M interakcije grade značajno jače interakcije nego kod klasične vodonične veze između dva molekula vode gde je ΔE = −4,43 kcal/mol. Zapaženo je da se najjače interakcije ostvaruju kod kompleksa gde su metali iridijum i rodijum, i kada se kao ligand koristi etilendiamin.",
title = "Kvantnohemijsko proučavanje prirode O-N···M interakcija između molekula vode i kvadratno-planarnih helatnih kompleksa Pt(II), Ir(I), Pd(II) i Rh(I)",
pages = "2-41",
url = "https://hdl.handle.net/21.15107/rcub_cherry_4653"
}

Uletilović, N.. (2021). Kvantnohemijsko proučavanje prirode O-N···M interakcija između molekula vode i kvadratno-planarnih helatnih kompleksa Pt(II), Ir(I), Pd(II) i Rh(I). , 2-41.
https://hdl.handle.net/21.15107/rcub_cherry_4653

Uletilović N. Kvantnohemijsko proučavanje prirode O-N···M interakcija između molekula vode i kvadratno-planarnih helatnih kompleksa Pt(II), Ir(I), Pd(II) i Rh(I). 2021;:2-41.
https://hdl.handle.net/21.15107/rcub_cherry_4653 .

Uletilović, Nevena, "Kvantnohemijsko proučavanje prirode O-N···M interakcija između molekula vode i kvadratno-planarnih helatnih kompleksa Pt(II), Ir(I), Pd(II) i Rh(I)" (2021):2-41,
https://hdl.handle.net/21.15107/rcub_cherry_4653 .

TY  - THES
AU  - Marković, Nikola
PY  - 2021
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/4654
AB  - U ovom radu je proučavan uticaj supstitucije metil grupa, kao i atoma vodonika iz acetilacetonatnog liganda elektronodvlačećim nitro grupama na raspodelu elektrostatičkog potencijala (ESP) u helatnim kompleksima nikla, kobalta i bakra, kao i na vrednost lokalnog maksimuma ESP-a (Vs, max) u pojedinim regijima. Optimizacija geometrije je urađena B3LYP metodom i cc-PVDz baznim setom i na istom nivou teorije su izračunate mape elektrostatičkog potencijala. U slučaju kompleksa kobalta i nikla praćana je promena Vs, max vrednosti u centru helatnog prstena, dok je u slučaju bakra praćena promena Vs, max vrednosti na metalnom jonu. U svim slučajevima je uočen trend da sa povećanjem broja nitro supstituenata raste vrednost lokalnog maksimuma ESP-a u datim regijama. Predloženo je nekoliko relacija između elektrostatičkog potencijala na površini molekula i njegove osetljivosti na udar, izraženu kao h50 vrednost, kao alat za predikciju ove osobine. Rezultati dobijeni u ovom radu mogu poslužiti kao početni korak u dizajnu novih helatnih visokoenergetskih materijala, koji pokazuju dosta boljih karakteristika od tradicionalnih.
T1  - Uticaj supstitucije metil grupa nitro grupama u helatnim kompleksima kobalta, nikla i bakra na vrednosti elektrostatičkog potencijala
SP  - 2
EP  - 42
UR  - https://hdl.handle.net/21.15107/rcub_cherry_4654
ER  - 

@mastersthesis{
author = "Marković, Nikola",
year = "2021",
abstract = "U ovom radu je proučavan uticaj supstitucije metil grupa, kao i atoma vodonika iz acetilacetonatnog liganda elektronodvlačećim nitro grupama na raspodelu elektrostatičkog potencijala (ESP) u helatnim kompleksima nikla, kobalta i bakra, kao i na vrednost lokalnog maksimuma ESP-a (Vs, max) u pojedinim regijima. Optimizacija geometrije je urađena B3LYP metodom i cc-PVDz baznim setom i na istom nivou teorije su izračunate mape elektrostatičkog potencijala. U slučaju kompleksa kobalta i nikla praćana je promena Vs, max vrednosti u centru helatnog prstena, dok je u slučaju bakra praćena promena Vs, max vrednosti na metalnom jonu. U svim slučajevima je uočen trend da sa povećanjem broja nitro supstituenata raste vrednost lokalnog maksimuma ESP-a u datim regijama. Predloženo je nekoliko relacija između elektrostatičkog potencijala na površini molekula i njegove osetljivosti na udar, izraženu kao h50 vrednost, kao alat za predikciju ove osobine. Rezultati dobijeni u ovom radu mogu poslužiti kao početni korak u dizajnu novih helatnih visokoenergetskih materijala, koji pokazuju dosta boljih karakteristika od tradicionalnih.",
title = "Uticaj supstitucije metil grupa nitro grupama u helatnim kompleksima kobalta, nikla i bakra na vrednosti elektrostatičkog potencijala",
pages = "2-42",
url = "https://hdl.handle.net/21.15107/rcub_cherry_4654"
}

Marković, N.. (2021). Uticaj supstitucije metil grupa nitro grupama u helatnim kompleksima kobalta, nikla i bakra na vrednosti elektrostatičkog potencijala. , 2-42.
https://hdl.handle.net/21.15107/rcub_cherry_4654

Marković N. Uticaj supstitucije metil grupa nitro grupama u helatnim kompleksima kobalta, nikla i bakra na vrednosti elektrostatičkog potencijala. 2021;:2-42.
https://hdl.handle.net/21.15107/rcub_cherry_4654 .

Marković, Nikola, "Uticaj supstitucije metil grupa nitro grupama u helatnim kompleksima kobalta, nikla i bakra na vrednosti elektrostatičkog potencijala" (2021):2-42,
https://hdl.handle.net/21.15107/rcub_cherry_4654 .

TY  - CONF
AU  - Đunović, Aleksandra B.
AU  - Veljković, Dušan Ž.
PY  - 2020
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/4426
UR  - https://isxb42020.net/wp-content/uploads/2020/11/ISXB4-Virtual-Programme-Abstract-eBook.pdf
AB  - Predicting the properties of new energetic materials using computer simulations is the ultimate goal of many theoretical studies. [1] One of the most important tools for revealing the sensitivity of the energetic molecules is Molecular Electrostatic Potential (MEP). It is known that molecules of classical C,H,N,O-explosives have strongly positive electrostatic potential above the central areas of the molecular surfaces. [2] Values of electrostatic potentials on the surface of energetic molecules could be adjusted by introducing electron-donating groups in the molecules but also by non-covalent bonding. [2] While it is known that hydrogen bonds do affect the electrostatic potential and sensitivity of the energetic molecules, [3] influence of halogen bonds in halogen-containing energetic molecules is yet to be revealed. In this work, Cambridge Structural Database (CSD) was searched for the crystal structures of halogen-containing molecules of explosives. Halogen bonding patterns were analyzed in extracted crystal structures. Based on the analysis of crystal structures, model systems for quantum chemical calculations were made. Quantum chemical calculations were used to calculate electrostatic potential maps of selected molecules and to examine the influence of halogen bonding on the electrostatic potential in the central areas of the studied energetic molecules. Results of this study could be of great importance for the development of the new rules for the design of halogen-containing energetic materials with improved sensitivity toward detonation.
C3  - 4th International Sympsium on Halogen Bonding, 2-5 November 2020, Stellenbosch Univeristy, South Africa
T1  - Quantum Chemical Study of Influence of Halogen Bonds on the Sensitivity of Organic Explosives
SP  - 173
EP  - 173
UR  - https://hdl.handle.net/21.15107/rcub_cherry_4426
ER  - 

@conference{
author = "Đunović, Aleksandra B. and Veljković, Dušan Ž.",
year = "2020",
abstract = "Predicting the properties of new energetic materials using computer simulations is the ultimate goal of many theoretical studies. [1] One of the most important tools for revealing the sensitivity of the energetic molecules is Molecular Electrostatic Potential (MEP). It is known that molecules of classical C,H,N,O-explosives have strongly positive electrostatic potential above the central areas of the molecular surfaces. [2] Values of electrostatic potentials on the surface of energetic molecules could be adjusted by introducing electron-donating groups in the molecules but also by non-covalent bonding. [2] While it is known that hydrogen bonds do affect the electrostatic potential and sensitivity of the energetic molecules, [3] influence of halogen bonds in halogen-containing energetic molecules is yet to be revealed. In this work, Cambridge Structural Database (CSD) was searched for the crystal structures of halogen-containing molecules of explosives. Halogen bonding patterns were analyzed in extracted crystal structures. Based on the analysis of crystal structures, model systems for quantum chemical calculations were made. Quantum chemical calculations were used to calculate electrostatic potential maps of selected molecules and to examine the influence of halogen bonding on the electrostatic potential in the central areas of the studied energetic molecules. Results of this study could be of great importance for the development of the new rules for the design of halogen-containing energetic materials with improved sensitivity toward detonation.",
journal = "4th International Sympsium on Halogen Bonding, 2-5 November 2020, Stellenbosch Univeristy, South Africa",
title = "Quantum Chemical Study of Influence of Halogen Bonds on the Sensitivity of Organic Explosives",
pages = "173-173",
url = "https://hdl.handle.net/21.15107/rcub_cherry_4426"
}

Đunović, A. B.,& Veljković, D. Ž.. (2020). Quantum Chemical Study of Influence of Halogen Bonds on the Sensitivity of Organic Explosives. in 4th International Sympsium on Halogen Bonding, 2-5 November 2020, Stellenbosch Univeristy, South Africa, 173-173.
https://hdl.handle.net/21.15107/rcub_cherry_4426

Đunović AB, Veljković DŽ. Quantum Chemical Study of Influence of Halogen Bonds on the Sensitivity of Organic Explosives. in 4th International Sympsium on Halogen Bonding, 2-5 November 2020, Stellenbosch Univeristy, South Africa. 2020;:173-173.
https://hdl.handle.net/21.15107/rcub_cherry_4426 .

Đunović, Aleksandra B., Veljković, Dušan Ž., "Quantum Chemical Study of Influence of Halogen Bonds on the Sensitivity of Organic Explosives" in 4th International Sympsium on Halogen Bonding, 2-5 November 2020, Stellenbosch Univeristy, South Africa (2020):173-173,
https://hdl.handle.net/21.15107/rcub_cherry_4426 .