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  - JOUR
AU  - Kretić, Danijela S.
AU  - Medaković, Vesna
AU  - Veljković, Ivana S.
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6384
AB  - In this work we conducted a comprehensive study analyzing all crystal structures from the Cambridge Structural Database involving contacts between S8 molecules. Then, we combined those data with high-level quantum chemical calculations. The results revealed that the preferred orientation in the crystal structures is parallel-displaced. Quantum chemical calculations supported this finding, demonstrating that the most stable interaction in the S8 dimer occurs when two molecules adopt a parallel-displaced geometry resembling the one observed in the crystal structures. The interaction in the S8 dimer is very strong, with an energy of −8.70 kcal/mol, calculated at a highly accurate CCSD(T)/CBS level. In this stacking-like geometry, multiple S…S interactions can form, and the NCI analysis indicated an overlap of large surfaces of interacting molecules, significantly contributing to the system's stability. The SAPT2+(3) energy decomposition analysis showed that the predominant attractive force between two S8 molecules is dispersion, although the electrostatic component is also significant.
PB  - Elsevier
T2  - Computational and Theoretical Chemistry
T1  - Interplay between energy and geometry of parallel-displaced interactions in S8 dimer structures
VL  - 1230
SP  - 114381
DO  - 10.1016/j.comptc.2023.114381
ER  - 

@article{
author = "Kretić, Danijela S. and Medaković, Vesna and Veljković, Ivana S.",
year = "2023",
abstract = "In this work we conducted a comprehensive study analyzing all crystal structures from the Cambridge Structural Database involving contacts between S8 molecules. Then, we combined those data with high-level quantum chemical calculations. The results revealed that the preferred orientation in the crystal structures is parallel-displaced. Quantum chemical calculations supported this finding, demonstrating that the most stable interaction in the S8 dimer occurs when two molecules adopt a parallel-displaced geometry resembling the one observed in the crystal structures. The interaction in the S8 dimer is very strong, with an energy of −8.70 kcal/mol, calculated at a highly accurate CCSD(T)/CBS level. In this stacking-like geometry, multiple S…S interactions can form, and the NCI analysis indicated an overlap of large surfaces of interacting molecules, significantly contributing to the system's stability. The SAPT2+(3) energy decomposition analysis showed that the predominant attractive force between two S8 molecules is dispersion, although the electrostatic component is also significant.",
publisher = "Elsevier",
journal = "Computational and Theoretical Chemistry",
title = "Interplay between energy and geometry of parallel-displaced interactions in S8 dimer structures",
volume = "1230",
pages = "114381",
doi = "10.1016/j.comptc.2023.114381"
}

Kretić, D. S., Medaković, V.,& Veljković, I. S.. (2023). Interplay between energy and geometry of parallel-displaced interactions in S8 dimer structures. in Computational and Theoretical Chemistry
Elsevier., 1230, 114381.
https://doi.org/10.1016/j.comptc.2023.114381

Kretić DS, Medaković V, Veljković IS. Interplay between energy and geometry of parallel-displaced interactions in S8 dimer structures. in Computational and Theoretical Chemistry. 2023;1230:114381.
doi:10.1016/j.comptc.2023.114381 .

Kretić, Danijela S., Medaković, Vesna, Veljković, Ivana S., "Interplay between energy and geometry of parallel-displaced interactions in S8 dimer structures" in Computational and Theoretical Chemistry, 1230 (2023):114381,
https://doi.org/10.1016/j.comptc.2023.114381 . .

TY  - CONF
AU  - Veljković, Dušan Ž.
AU  - Malinić, Miroslavka
AU  - Veljković, Ivana S.
AU  - Medaković, Vesna
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6291
UR  - https://skd.org.rs/wp-content/uploads/2023/06/2023-Izvodi-radova-XXVIII-Konferencija-SKD-Cacak.pdf
AB  - Pyramidane (tetracyclo[2.1.0.01,3.02,5]pentane, C5H4) and its derivates fall into the class of high-energy molecules with nonclasicall cage geometries [1]. Althoug pyrmidane itself has not been synthetized yet, cage molecules with strained triangular rings and an apex carbon atom were synthetized and their structures were determined. This provides an opportunity for the assessment of noncovalent bonding of the apex carbon atom in highly strained systems. Here, we analysed crystal stractures and performed interaction energies calculations to evaluate possibility of the apex carbon atom from pyramidane and pyramidane-like molecules to act as hydrogen atom acceptors in hydrogen bonds. 
Analysis of crystal structures from Cambridge Structural Database (CSD) showed that there are short hydrogen-carbon contacts between apex carbon atom from pyramidane-like structures and hydrogen atoms from X-H fragments. Results of quantum chemical calculations performed on MP2/DEF2-TZVP level showed that pyramidane molecules and its derivatives can form strong hydrogen bonds involving apex carbon atom as hydrogen atom acceptor. Calculated energy of O-H•••C hydrogen bond between  apex carbon atom of tetramethyl derivate of pyramidine and water was ΔE = -6.86 kcal/mol. This is significantly stronger than hydrogen bond between two water molecules (ΔE = 5.02 kcal/mol). Results of this study can by of greate importance for the recognition of nonclasical hydrogen bonds involving highly strained molecules. In addition, results presented here may help in the assessment of high-energy properties of strained cage molecules.
PB  - Belgrade : Serbian Crystallographic Society
C3  - 28th Conference of the Serbian Crystallographic Society, Čačak, Serbia, June 14–15, 2023
T1  - Strong hydrogen bonds involving carbon atom as hydrogen atom acceptor
UR  - https://hdl.handle.net/21.15107/rcub_cherry_6291
ER  - 

@conference{
author = "Veljković, Dušan Ž. and Malinić, Miroslavka and Veljković, Ivana S. and Medaković, Vesna",
year = "2023",
abstract = "Pyramidane (tetracyclo[2.1.0.01,3.02,5]pentane, C5H4) and its derivates fall into the class of high-energy molecules with nonclasicall cage geometries [1]. Althoug pyrmidane itself has not been synthetized yet, cage molecules with strained triangular rings and an apex carbon atom were synthetized and their structures were determined. This provides an opportunity for the assessment of noncovalent bonding of the apex carbon atom in highly strained systems. Here, we analysed crystal stractures and performed interaction energies calculations to evaluate possibility of the apex carbon atom from pyramidane and pyramidane-like molecules to act as hydrogen atom acceptors in hydrogen bonds. 
Analysis of crystal structures from Cambridge Structural Database (CSD) showed that there are short hydrogen-carbon contacts between apex carbon atom from pyramidane-like structures and hydrogen atoms from X-H fragments. Results of quantum chemical calculations performed on MP2/DEF2-TZVP level showed that pyramidane molecules and its derivatives can form strong hydrogen bonds involving apex carbon atom as hydrogen atom acceptor. Calculated energy of O-H•••C hydrogen bond between  apex carbon atom of tetramethyl derivate of pyramidine and water was ΔE = -6.86 kcal/mol. This is significantly stronger than hydrogen bond between two water molecules (ΔE = 5.02 kcal/mol). Results of this study can by of greate importance for the recognition of nonclasical hydrogen bonds involving highly strained molecules. In addition, results presented here may help in the assessment of high-energy properties of strained cage molecules.",
publisher = "Belgrade : Serbian Crystallographic Society",
journal = "28th Conference of the Serbian Crystallographic Society, Čačak, Serbia, June 14–15, 2023",
title = "Strong hydrogen bonds involving carbon atom as hydrogen atom acceptor",
url = "https://hdl.handle.net/21.15107/rcub_cherry_6291"
}

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

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

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

TY  - CONF
AU  - Veljković, Ivana S.
AU  - Kretić, Danijela S.
AU  - Veljković, Dušan Ž.
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6292
UR  - https://skd.org.rs/wp-content/uploads/2023/06/2023-Izvodi-radova-XXVIII-Konferencija-SKD-Cacak.pdf
PB  - Belgrade : Serbian Crystallographic Society
C3  - 28th Conference of the Serbian Crystallographic Society, Čačak, Serbia, June 14–15, 2023
T1  - Theoretical studies of Se...Se interaction in crystal structures
SP  - 55
EP  - 55
UR  - https://hdl.handle.net/21.15107/rcub_cherry_6292
ER  - 

@conference{
author = "Veljković, Ivana S. and Kretić, Danijela S. and Veljković, Dušan Ž.",
year = "2023",
publisher = "Belgrade : Serbian Crystallographic Society",
journal = "28th Conference of the Serbian Crystallographic Society, Čačak, Serbia, June 14–15, 2023",
title = "Theoretical studies of Se...Se interaction in crystal structures",
pages = "55-55",
url = "https://hdl.handle.net/21.15107/rcub_cherry_6292"
}

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

TY  - CONF
AU  - Milovanović, Milan R.
AU  - Živković, Jelena M.
AU  - Ninković, Dragan
AU  - Blagojević Filipović, Jelena P.
AU  - Vojislavljević-Vasilev, Dubravka
AU  - Veljković, Ivana S.
AU  - Stanković, Ivana M.
AU  - Malenov, Dušan P.
AU  - Medaković, Vesna
AU  - Veljković, Dušan Ž.
AU  - Zarić, Snežana D.
PY  - 2021
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/5354
AB  - The analysis of the crystal structures in the CSD was used to recognize and characterize new types of noncovalent interactions. It was also used to study already known noncovalent interactions. Based on the data from the CSD we can determine existence of the interactions, frequency of the interactions, and preferred geometries of the interactions in the crystal structures [1,2].
The quantum chemical calculations were performed to evaluate the energies of the interactions.
For the preferred geometries in the crystal structures we can calculate the interaction energies. By
calculating potential energy surfaces for the interactions, we can determine the most stable
geometries, as well as stability of various geometries [1,2].
Using this methodology our group recognized stacking interactions of planar metal-chelate rings;
stacking interactions with organic aromatic rings, and stacking interactions between two chelate rings.
The calculated energies showed that the stacking of metal-chelate rings is stronger than stacking
between two benzene molecules. Studies of interactions of coordinated ligands indicate stronger
noncovalent interactions that interactions of noncoordinated molecules [2].
PB  - Society of Physical Chemists of Serbia
C3  - 15th International Conference on Fundamental and Applied Aspects of Physical Chemistry, PC2021, 22-22
T1  - Study of noncovalent interactions using crystal strucutre data and quantum chemical calculations
SP  - 22
EP  - 22
UR  - https://hdl.handle.net/21.15107/rcub_cherry_5354
ER  - 

@conference{
author = "Milovanović, Milan R. and Živković, Jelena M. and Ninković, Dragan and Blagojević Filipović, Jelena P. and Vojislavljević-Vasilev, Dubravka and Veljković, Ivana S. and Stanković, Ivana M. and Malenov, Dušan P. and Medaković, Vesna and Veljković, Dušan Ž. and Zarić, Snežana D.",
year = "2021",
abstract = "The analysis of the crystal structures in the CSD was used to recognize and characterize new types of noncovalent interactions. It was also used to study already known noncovalent interactions. Based on the data from the CSD we can determine existence of the interactions, frequency of the interactions, and preferred geometries of the interactions in the crystal structures [1,2].
The quantum chemical calculations were performed to evaluate the energies of the interactions.
For the preferred geometries in the crystal structures we can calculate the interaction energies. By
calculating potential energy surfaces for the interactions, we can determine the most stable
geometries, as well as stability of various geometries [1,2].
Using this methodology our group recognized stacking interactions of planar metal-chelate rings;
stacking interactions with organic aromatic rings, and stacking interactions between two chelate rings.
The calculated energies showed that the stacking of metal-chelate rings is stronger than stacking
between two benzene molecules. Studies of interactions of coordinated ligands indicate stronger
noncovalent interactions that interactions of noncoordinated molecules [2].",
publisher = "Society of Physical Chemists of Serbia",
journal = "15th International Conference on Fundamental and Applied Aspects of Physical Chemistry, PC2021, 22-22",
title = "Study of noncovalent interactions using crystal strucutre data and quantum chemical calculations",
pages = "22-22",
url = "https://hdl.handle.net/21.15107/rcub_cherry_5354"
}

Milovanović, M. R., Živković, J. M., Ninković, D., Blagojević Filipović, J. P., Vojislavljević-Vasilev, D., Veljković, I. S., Stanković, I. M., Malenov, D. P., Medaković, V., Veljković, D. Ž.,& Zarić, S. D.. (2021). Study of noncovalent interactions using crystal strucutre data and quantum chemical calculations. in 15th International Conference on Fundamental and Applied Aspects of Physical Chemistry, PC2021, 22-22
Society of Physical Chemists of Serbia., 22-22.
https://hdl.handle.net/21.15107/rcub_cherry_5354

Milovanović MR, Živković JM, Ninković D, Blagojević Filipović JP, Vojislavljević-Vasilev D, Veljković IS, Stanković IM, Malenov DP, Medaković V, Veljković DŽ, Zarić SD. Study of noncovalent interactions using crystal strucutre data and quantum chemical calculations. in 15th International Conference on Fundamental and Applied Aspects of Physical Chemistry, PC2021, 22-22. 2021;:22-22.
https://hdl.handle.net/21.15107/rcub_cherry_5354 .

Milovanović, Milan R., Živković, Jelena M., Ninković, Dragan, Blagojević Filipović, Jelena P., Vojislavljević-Vasilev, Dubravka, Veljković, Ivana S., Stanković, Ivana M., Malenov, Dušan P., Medaković, Vesna, Veljković, Dušan Ž., Zarić, Snežana D., "Study of noncovalent interactions using crystal strucutre data and quantum chemical calculations" in 15th International Conference on Fundamental and Applied Aspects of Physical Chemistry, PC2021, 22-22 (2021):22-22,
https://hdl.handle.net/21.15107/rcub_cherry_5354 .

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 .