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

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

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

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

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

TY  - CONF
AU  - Kretić, Danijela S.
AU  - Maslarević, Marija
AU  - Veljković, Dušan Ž.
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6294
AB  - Acetylsalicylic acid is a pharmaceutical drug well-known for its anti-inflammatory and
antipyretic effects, and it is commonly used for the treatment of pain and fever caused
by different diseases.[1] However, it is well known that pharmaceutical properties highly
depend on the geometry of chemical compounds. [2] Herein, we present a theoretical
study of the relationship between molecular geometry and chemical properties for
various acetylsalicylic acid structures obtained from the Cambridge Structural Database
(CSD). It is significant to emphasize that studied structures were synthesized and studied
under different experimental conditions, and some of them were classified as different
polymorphic structures.
In this work, we used quantum chemical calculations to study the influence of
differences in geometries on values of calculated electrostatic potentials in critical points
of selected acetylsalicylic acid molecules. The results showed that different crystal
structures have significant deviations in electrostatic potential values in critical points
above the ortho-Ar hydrogen atom. In addition, we studied the influence of geometry
differences on the strength of C-H/O interaction between acetylsalicylic acid and water
molecules. The results suggest that minor differences in the molecular geometry of
acetylsalicylic acid could significantly influence the strength of C-H/O interaction. In
conclusion, the geometry differences could have a crucial effect on the strength of non-
covalent interactions and pharmaceutical properties of acetylsalicylic acid.
PB  - Belgrade : Serbian Chemical Society
C3  - 9th Conference of Young Chemists of Serbia, Book of Abstracts, 4th November 2023, University of Novi Sad - Faculty of Science
T1  - Theoretical study of the relationship between molecular geometry and strength of hydrogen bonds in acetylsalicylic acid
SP  - 110
UR  - https://hdl.handle.net/21.15107/rcub_cherry_6294
ER  - 

@conference{
author = "Kretić, Danijela S. and Maslarević, Marija and Veljković, Dušan Ž.",
year = "2023",
abstract = "Acetylsalicylic acid is a pharmaceutical drug well-known for its anti-inflammatory and
antipyretic effects, and it is commonly used for the treatment of pain and fever caused
by different diseases.[1] However, it is well known that pharmaceutical properties highly
depend on the geometry of chemical compounds. [2] Herein, we present a theoretical
study of the relationship between molecular geometry and chemical properties for
various acetylsalicylic acid structures obtained from the Cambridge Structural Database
(CSD). It is significant to emphasize that studied structures were synthesized and studied
under different experimental conditions, and some of them were classified as different
polymorphic structures.
In this work, we used quantum chemical calculations to study the influence of
differences in geometries on values of calculated electrostatic potentials in critical points
of selected acetylsalicylic acid molecules. The results showed that different crystal
structures have significant deviations in electrostatic potential values in critical points
above the ortho-Ar hydrogen atom. In addition, we studied the influence of geometry
differences on the strength of C-H/O interaction between acetylsalicylic acid and water
molecules. The results suggest that minor differences in the molecular geometry of
acetylsalicylic acid could significantly influence the strength of C-H/O interaction. In
conclusion, the geometry differences could have a crucial effect on the strength of non-
covalent interactions and pharmaceutical properties of acetylsalicylic acid.",
publisher = "Belgrade : Serbian Chemical Society",
journal = "9th Conference of Young Chemists of Serbia, Book of Abstracts, 4th November 2023, University of Novi Sad - Faculty of Science",
title = "Theoretical study of the relationship between molecular geometry and strength of hydrogen bonds in acetylsalicylic acid",
pages = "110",
url = "https://hdl.handle.net/21.15107/rcub_cherry_6294"
}

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

TY  - CONF
AU  - Veljković, Dušan Ž.
AU  - Kretić, Danijela S.
AU  - Vojislavljević-Vasilev, Dubravka
AU  - Zarić, Snežana D.
PY  - 2021
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/5353
AB  - Geometries and energies of Pt...H interactions were studied using analysis of crystallographic data
and quantum chemical calculations. Cambridge Structural Database (CSD) was searched for all
crystal structures containing X-Pt...H-OH interactions. Analysis of geometrical parameters in crystal
structures showed that in majority of crystal structures X-Pt...H interactions do not have tendency for linear arrangement. Based on the results of analysis of geometrical parameters, model systems for quantum chemical calculations were made. Results of quantum chemical calculations showed that in case of linear X-Pt...H arrangement (angle X-Pt-H = 180°) between PtS molecule and water calculated intermolecular interactions are repulsive, while in case of X-Pt...H interaction with the X-Pt-H angle value of 90° the interaction is attractive (ΔE = -2.42 kcal/mol). These results of quantum chemical calculations are in good agreement with the results of the analysis of crystallographic data.
PB  - Society of Physical Chemists of Serbia
C3  - 15th International Conference on Fundamental and Applied Aspects of Physical Chemistry, PC2021
T1  - Theoretical study of geometries and energies of the Pt...H interactions
SP  - 118
EP  - 118
UR  - https://hdl.handle.net/21.15107/rcub_cherry_5353
ER  - 

@conference{
author = "Veljković, Dušan Ž. and Kretić, Danijela S. and Vojislavljević-Vasilev, Dubravka and Zarić, Snežana D.",
year = "2021",
abstract = "Geometries and energies of Pt...H interactions were studied using analysis of crystallographic data
and quantum chemical calculations. Cambridge Structural Database (CSD) was searched for all
crystal structures containing X-Pt...H-OH interactions. Analysis of geometrical parameters in crystal
structures showed that in majority of crystal structures X-Pt...H interactions do not have tendency for linear arrangement. Based on the results of analysis of geometrical parameters, model systems for quantum chemical calculations were made. Results of quantum chemical calculations showed that in case of linear X-Pt...H arrangement (angle X-Pt-H = 180°) between PtS molecule and water calculated intermolecular interactions are repulsive, while in case of X-Pt...H interaction with the X-Pt-H angle value of 90° the interaction is attractive (ΔE = -2.42 kcal/mol). These results of quantum chemical calculations are in good agreement with the results of the analysis of crystallographic data.",
publisher = "Society of Physical Chemists of Serbia",
journal = "15th International Conference on Fundamental and Applied Aspects of Physical Chemistry, PC2021",
title = "Theoretical study of geometries and energies of the Pt...H interactions",
pages = "118-118",
url = "https://hdl.handle.net/21.15107/rcub_cherry_5353"
}

Veljković, D. Ž., Kretić, D. S., Vojislavljević-Vasilev, D.,& Zarić, S. D.. (2021). Theoretical study of geometries and energies of the Pt...H interactions. in 15th International Conference on Fundamental and Applied Aspects of Physical Chemistry, PC2021
Society of Physical Chemists of Serbia., 118-118.
https://hdl.handle.net/21.15107/rcub_cherry_5353

Veljković DŽ, Kretić DS, Vojislavljević-Vasilev D, Zarić SD. Theoretical study of geometries and energies of the Pt...H interactions. in 15th International Conference on Fundamental and Applied Aspects of Physical Chemistry, PC2021. 2021;:118-118.
https://hdl.handle.net/21.15107/rcub_cherry_5353 .

Veljković, Dušan Ž., Kretić, Danijela S., Vojislavljević-Vasilev, Dubravka, Zarić, Snežana D., "Theoretical study of geometries and energies of the Pt...H interactions" in 15th International Conference on Fundamental and Applied Aspects of Physical Chemistry, PC2021 (2021):118-118,
https://hdl.handle.net/21.15107/rcub_cherry_5353 .

TY  - CONF
AU  - Kretić, Danijela S.
AU  - Veljković, I.
AU  - Veljković, Dušan Ž.
PY  - 2020
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/4427
UR  - https://isxb42020.net/wp-content/uploads/2020/11/ISXB4-Virtual-Programme-Abstract-eBook.pdf
AB  - Non-covalent interactions involving selenium atoms are of greatimportance in chemistry and biochemistry due to the prominent role of selenium-containing molecules (like Se-antioxidants and selenoenzymes) in different biochemical processes.[1]Although studies of non-covalent interactions of chalchogen atomsare mainly focused on their role in hydrogen bonding, in the last decades another type of contactsbased on σ-hole interactionswas recognized as an important factor in non-covalent bonding of these elements. [2] Energetic characteristic and the nature of chalchogen interaction are mainly investigated by quantum chemical calculations, especially in the case of interactions involving sulfur atoms. [3] However, there are no systematic studies related to the nature of selenium-selenium interactions. In this work, we combined analysis of crystallographic data extracted from crystal structures of selenium-containing molecules with the quantum chemicalcalculations to reveal the energy and geometryof selenium-selenium interactions in crystal structures of organoselenium compounds. In addition, Energy Decomposition Analysis was performed on model systems to reveal the nature of selenium-selenium interactions. Results of analysis of crystal structures were in excelent agreement with the results of quantum chemical calculations performed on model systems. Results of Energy Decomposition Analysis calculations showed that although the dispersion is the most important component of energy of selenium-selenium interactions, electrostatic component is also very strong. Results also suggest that electrostatic component has crucial role in defining the geometry of selenium-selenium interactions. Reduced Density Gradient calculations on model systems showed that selenium-selenium interactions are often accompanied with additional C-H...Se interactions.
C3  - 4th International Sympsium on Halogen Bonding, 2-5 November 2020, Stellenbosch Univeristy, South Africa
T1  - Theoretical Study of σ-hole Bonding between Selenium Atoms in  Crystal Structures of Organoselenium Compounds
SP  - 201
UR  - https://hdl.handle.net/21.15107/rcub_cherry_4427
ER  - 

@conference{
author = "Kretić, Danijela S. and Veljković, I. and Veljković, Dušan Ž.",
year = "2020",
abstract = "Non-covalent interactions involving selenium atoms are of greatimportance in chemistry and biochemistry due to the prominent role of selenium-containing molecules (like Se-antioxidants and selenoenzymes) in different biochemical processes.[1]Although studies of non-covalent interactions of chalchogen atomsare mainly focused on their role in hydrogen bonding, in the last decades another type of contactsbased on σ-hole interactionswas recognized as an important factor in non-covalent bonding of these elements. [2] Energetic characteristic and the nature of chalchogen interaction are mainly investigated by quantum chemical calculations, especially in the case of interactions involving sulfur atoms. [3] However, there are no systematic studies related to the nature of selenium-selenium interactions. In this work, we combined analysis of crystallographic data extracted from crystal structures of selenium-containing molecules with the quantum chemicalcalculations to reveal the energy and geometryof selenium-selenium interactions in crystal structures of organoselenium compounds. In addition, Energy Decomposition Analysis was performed on model systems to reveal the nature of selenium-selenium interactions. Results of analysis of crystal structures were in excelent agreement with the results of quantum chemical calculations performed on model systems. Results of Energy Decomposition Analysis calculations showed that although the dispersion is the most important component of energy of selenium-selenium interactions, electrostatic component is also very strong. Results also suggest that electrostatic component has crucial role in defining the geometry of selenium-selenium interactions. Reduced Density Gradient calculations on model systems showed that selenium-selenium interactions are often accompanied with additional C-H...Se interactions.",
journal = "4th International Sympsium on Halogen Bonding, 2-5 November 2020, Stellenbosch Univeristy, South Africa",
title = "Theoretical Study of σ-hole Bonding between Selenium Atoms in  Crystal Structures of Organoselenium Compounds",
pages = "201",
url = "https://hdl.handle.net/21.15107/rcub_cherry_4427"
}

Kretić, D. S., Veljković, I.,& Veljković, D. Ž.. (2020). Theoretical Study of σ-hole Bonding between Selenium Atoms in  Crystal Structures of Organoselenium Compounds. in 4th International Sympsium on Halogen Bonding, 2-5 November 2020, Stellenbosch Univeristy, South Africa, 201.
https://hdl.handle.net/21.15107/rcub_cherry_4427

Kretić DS, Veljković I, Veljković DŽ. Theoretical Study of σ-hole Bonding between Selenium Atoms in  Crystal Structures of Organoselenium Compounds. in 4th International Sympsium on Halogen Bonding, 2-5 November 2020, Stellenbosch Univeristy, South Africa. 2020;:201.
https://hdl.handle.net/21.15107/rcub_cherry_4427 .

Kretić, Danijela S., Veljković, I., Veljković, Dušan Ž., "Theoretical Study of σ-hole Bonding between Selenium Atoms in  Crystal Structures of Organoselenium Compounds" in 4th International Sympsium on Halogen Bonding, 2-5 November 2020, Stellenbosch Univeristy, South Africa (2020):201,
https://hdl.handle.net/21.15107/rcub_cherry_4427 .

TY  - CONF
AU  - Veljković, Dušan Ž.
AU  - Đunović, Aleksandra
AU  - Kretić, Danijela S.
AU  - Zarić, Snežana D.
PY  - 2018
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/5357
AB  - Прва истраживања о метал-водоник интеракцијама појавила су се пре четири деценије и углавном су се фокусирала на платина (II) једињења [1]. Иако се метали обично не сматрају акцепторима у водоничним везама, доказано је да они могу играти важну улогу у овом типу нековалентних интеракција. Овде су приказани квантнохемијски и кристалографски докази о постојању веома јаких водоничних веза између молекула воде и различитих Ir, Rh, Pt и Pd комплекса [2]. Геометрије и енергије O-H/M интеракција су израчунате за модел системе који садрже молекул воде и квадратно-планарне ацетилацетонато комплексе Ir, Rh, Pt и Pd. Проучавани су како неутрални тако и негативно наелектрисани ацетилацетонато комплекси који садрже en, H2O, CO, CN- и OH- лиганде. Резултати квантнохемијских прорачуна су показали да [Ir(acac)(en)] комплекс гради најјаче O-H/M интеракције са водом (‒9,83 kcal/mol).  На основу резултата квантнохемијских прорачуна претражена је Кембричка база кристалографских података да би се издвојиле све кристалне структуре које садрже O-H/M интеракције између комплекса Ir, Rh, Pd и Pt и O-H фрагмента. Резултати квантнохемијских прорачуна и анализа кристалних структура указују да  O-H/M интеракције између неутралних комплекса и молекула воде које су проучаване у овом раду спадају међу најјаче водоничне везе између неутралних врста. Израчунате O-H/M интеракције између [Ir(acac)(en)] комплекса и молекула воде (‒9,83 kcal/mol) су знатно јаче од конвенционалне водоничне везе између два молекула воде (‒4,84 kcal/mol).
AB  - First studies of metal-hydrogen interactions were reported four decades ago and were mainly focused on platinum (II) compounds  [1]. Although metals are not usually recognized as acceptors in hydrogen bonding, evidence showed that they can play important role in this type of noncovalent interactions. Here we present quantum chemical and crystalographic evidence of very strong hydrogen bonds between water molecule and different Ir, Rh, Pt and Pd complexes [2]. Geometries and energies of O-H/M interactions were calculated on model systems containing water molecule and square-planar acetylacetonato complexes of Ir, Rh, Pt and Pd atoms. Both neutral and negatively charged acetylacetonato complexes containing en, H2O, CO, CN- and OH- ligands were studied. Results of quantum chemical calculations revealed that [Ir(acac)(en)] complex forms the strongest O-H/M interactions with water   (‒ 9.83 kcal/mol).  Based on the results of quantum chemical calculations, Cambridge Structural Database was searched to find all crystal structures containing O-H/M interactions between complexes of Ir, Rh, Pd and Pt and O-H fragments. Results of quantum chemical calculations and analysis of crystal structures suggest that O-H/M interactions between neutral complexes and water molecule studied in this work are among the strongest hydrogen bonds between neutral species. Calculated        O-H/M interaction between [Ir(acac)(en)] complex and water molecule (‒ 9.83 kcal/mol) is considerably stronger than conventional hydrogen bond between two water molecules (‒ 4.84 kcal/mol).
PB  - Srpsko kristalografsko društvo
C3  - XXV Kонференција српског кристалографског друштва
T1  - Доказ о јаким mетал-водоник интеракцијама у кристалним структурама комплекса прелазних метала
T1  - Evidence of strong metal-hydrogen interactions in crystal structures of transition metal complexes
SP  - 24
EP  - 24
UR  - https://hdl.handle.net/21.15107/rcub_cherry_5357
ER  - 

@conference{
author = "Veljković, Dušan Ž. and Đunović, Aleksandra and Kretić, Danijela S. and Zarić, Snežana D.",
year = "2018",
abstract = "Прва истраживања о метал-водоник интеракцијама појавила су се пре четири деценије и углавном су се фокусирала на платина (II) једињења [1]. Иако се метали обично не сматрају акцепторима у водоничним везама, доказано је да они могу играти важну улогу у овом типу нековалентних интеракција. Овде су приказани квантнохемијски и кристалографски докази о постојању веома јаких водоничних веза између молекула воде и различитих Ir, Rh, Pt и Pd комплекса [2]. Геометрије и енергије O-H/M интеракција су израчунате за модел системе који садрже молекул воде и квадратно-планарне ацетилацетонато комплексе Ir, Rh, Pt и Pd. Проучавани су како неутрални тако и негативно наелектрисани ацетилацетонато комплекси који садрже en, H2O, CO, CN- и OH- лиганде. Резултати квантнохемијских прорачуна су показали да [Ir(acac)(en)] комплекс гради најјаче O-H/M интеракције са водом (‒9,83 kcal/mol).  На основу резултата квантнохемијских прорачуна претражена је Кембричка база кристалографских података да би се издвојиле све кристалне структуре које садрже O-H/M интеракције између комплекса Ir, Rh, Pd и Pt и O-H фрагмента. Резултати квантнохемијских прорачуна и анализа кристалних структура указују да  O-H/M интеракције између неутралних комплекса и молекула воде које су проучаване у овом раду спадају међу најјаче водоничне везе између неутралних врста. Израчунате O-H/M интеракције између [Ir(acac)(en)] комплекса и молекула воде (‒9,83 kcal/mol) су знатно јаче од конвенционалне водоничне везе између два молекула воде (‒4,84 kcal/mol)., First studies of metal-hydrogen interactions were reported four decades ago and were mainly focused on platinum (II) compounds  [1]. Although metals are not usually recognized as acceptors in hydrogen bonding, evidence showed that they can play important role in this type of noncovalent interactions. Here we present quantum chemical and crystalographic evidence of very strong hydrogen bonds between water molecule and different Ir, Rh, Pt and Pd complexes [2]. Geometries and energies of O-H/M interactions were calculated on model systems containing water molecule and square-planar acetylacetonato complexes of Ir, Rh, Pt and Pd atoms. Both neutral and negatively charged acetylacetonato complexes containing en, H2O, CO, CN- and OH- ligands were studied. Results of quantum chemical calculations revealed that [Ir(acac)(en)] complex forms the strongest O-H/M interactions with water   (‒ 9.83 kcal/mol).  Based on the results of quantum chemical calculations, Cambridge Structural Database was searched to find all crystal structures containing O-H/M interactions between complexes of Ir, Rh, Pd and Pt and O-H fragments. Results of quantum chemical calculations and analysis of crystal structures suggest that O-H/M interactions between neutral complexes and water molecule studied in this work are among the strongest hydrogen bonds between neutral species. Calculated        O-H/M interaction between [Ir(acac)(en)] complex and water molecule (‒ 9.83 kcal/mol) is considerably stronger than conventional hydrogen bond between two water molecules (‒ 4.84 kcal/mol).",
publisher = "Srpsko kristalografsko društvo",
journal = "XXV Kонференција српског кристалографског друштва",
title = "Доказ о јаким mетал-водоник интеракцијама у кристалним структурама комплекса прелазних метала, Evidence of strong metal-hydrogen interactions in crystal structures of transition metal complexes",
pages = "24-24",
url = "https://hdl.handle.net/21.15107/rcub_cherry_5357"
}

Veljković, D. Ž., Đunović, A., Kretić, D. S.,& Zarić, S. D.. (2018). Доказ о јаким mетал-водоник интеракцијама у кристалним структурама комплекса прелазних метала. in XXV Kонференција српског кристалографског друштва
Srpsko kristalografsko društvo., 24-24.
https://hdl.handle.net/21.15107/rcub_cherry_5357

Veljković DŽ, Đunović A, Kretić DS, Zarić SD. Доказ о јаким mетал-водоник интеракцијама у кристалним структурама комплекса прелазних метала. in XXV Kонференција српског кристалографског друштва. 2018;:24-24.
https://hdl.handle.net/21.15107/rcub_cherry_5357 .

Veljković, Dušan Ž., Đunović, Aleksandra, Kretić, Danijela S., Zarić, Snežana D., "Доказ о јаким mетал-водоник интеракцијама у кристалним структурама комплекса прелазних метала" in XXV Kонференција српског кристалографског друштва (2018):24-24,
https://hdl.handle.net/21.15107/rcub_cherry_5357 .