TY  - JOUR
AU  - Kretić, Danijela S.
AU  - Veljković, Ivana S.
AU  - Veljković, Dušan
PY  - 2023
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/6594
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",
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.. (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 D. 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, "Tris(3-nitropentane-2,4-dionato-κ2 O,O′) Complexes as a New Type of Highly Energetic Materials: Theoretical and Experimental Considerations" in Chemistry, 5, no. 3 (2023):1843-1854,
https://doi.org/10.3390/chemistry5030126 . .

TY  - CONF
AU  - Kretić, Danijela S.
AU  - Medaković, Vesna B.
AU  - Veljković, Ivana S.
PY  - 2023
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/6621
AB  - Noncovalent interactions between S8 molecules have been observed in crystal structures obtained from the Cambridge Structural Database (CSD) and the Inorganic Crystal Structure Database (ICSD). Analysis of geometric parameters shows that S8 molecules adopt a parallel-displaced orientation in these crystal structures. This relative position of the S8 rings results in the formation of layers consisting of stacking interactions between the S8 rings.
PB  - Serbian Crystallographic Society
C3  - 28th Conference of the Serbian Crystallographic Society, Abstracts, Čačak, Serbia / XXVIII Konferencija Srpskog kristalografskog društva, Izvodi radova, Čačak, Srbija
T1  - Parallel-displaced interactions between S8 rings in crystal structures: comprehensive theoretical study
SP  - 49
EP  - 49
UR  - https://hdl.handle.net/21.15107/rcub_cer_6621
ER  - 

@conference{
author = "Kretić, Danijela S. and Medaković, Vesna B. and Veljković, Ivana S.",
year = "2023",
abstract = "Noncovalent interactions between S8 molecules have been observed in crystal structures obtained from the Cambridge Structural Database (CSD) and the Inorganic Crystal Structure Database (ICSD). Analysis of geometric parameters shows that S8 molecules adopt a parallel-displaced orientation in these crystal structures. This relative position of the S8 rings results in the formation of layers consisting of stacking interactions between the S8 rings.",
publisher = "Serbian Crystallographic Society",
journal = "28th Conference of the Serbian Crystallographic Society, Abstracts, Čačak, Serbia / XXVIII Konferencija Srpskog kristalografskog društva, Izvodi radova, Čačak, Srbija",
title = "Parallel-displaced interactions between S8 rings in crystal structures: comprehensive theoretical study",
pages = "49-49",
url = "https://hdl.handle.net/21.15107/rcub_cer_6621"
}

Kretić, D. S., Medaković, V. B.,& Veljković, I. S.. (2023). Parallel-displaced interactions between S8 rings in crystal structures: comprehensive theoretical study. in 28th Conference of the Serbian Crystallographic Society, Abstracts, Čačak, Serbia / XXVIII Konferencija Srpskog kristalografskog društva, Izvodi radova, Čačak, Srbija
Serbian Crystallographic Society., 49-49.
https://hdl.handle.net/21.15107/rcub_cer_6621

Kretić DS, Medaković VB, Veljković IS. Parallel-displaced interactions between S8 rings in crystal structures: comprehensive theoretical study. in 28th Conference of the Serbian Crystallographic Society, Abstracts, Čačak, Serbia / XXVIII Konferencija Srpskog kristalografskog društva, Izvodi radova, Čačak, Srbija. 2023;:49-49.
https://hdl.handle.net/21.15107/rcub_cer_6621 .

Kretić, Danijela S., Medaković, Vesna B., Veljković, Ivana S., "Parallel-displaced interactions between S8 rings in crystal structures: comprehensive theoretical study" in 28th Conference of the Serbian Crystallographic Society, Abstracts, Čačak, Serbia / XXVIII Konferencija Srpskog kristalografskog društva, Izvodi radova, Čačak, Srbija (2023):49-49,
https://hdl.handle.net/21.15107/rcub_cer_6621 .

TY  - CONF
AU  - Veljković, Ivana S.
AU  - Kretić, Danijela S.
AU  - Veljković, Dušan
PY  - 2023
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/6701
AB  - Chalcogen bonding is a special type of non-covalent interaction between positively charged area of chalcogen atom called sigma-hole and negatively charged area of other atom. Chalcogen bonds in organoselenium compounds have a significant role in chemistry, biochemistry, and crystal engineering. Although moderately strong, these interactions are known to play a crucial role in maintaining the properties of selenium-based nanomaterials. In addition, recent studies have found that these interactions might be essential for the biological activity of many selenium-containing drugs. Here we presented a detailed analysis of crystallographic data combined with quantum chemical calculations of Se--Se interactions in crystal structures of organoselenium compounds. The crystallographic data analysis showed that in majority of analyzed crystal structures orientation of CH2-Se-X fragments is antiparallel. We selected five model systems based on the results of analysis of crystal structures and used them to perform the energy decomposition analysis. The results showed that dispersion contributes the most to the energy in Se--Se interactions. Results also suggest that the contribution of the electrostatic component is also significant and may tune the geometry of Se--Se interactions. These results may contribute to a better understanding of the nature and properties of Se---Se interactions, and aid in the design of selenium-based materials.
PB  - Belgrade : Serbian Crystallographic Society
C3  - 28th Conference of the Serbian Crystallographic Society, Abstracts, Čačak, Serbia / XXVIII Konferencija Srpskog kristalografskog društva, Izvodi radova, Čačak, Srbija
T1  - Theoretical studies of Se...Se interaction in crystal structures
SP  - 55
EP  - 55
UR  - https://hdl.handle.net/21.15107/rcub_cer_6701
ER  - 

@conference{
author = "Veljković, Ivana S. and Kretić, Danijela S. and Veljković, Dušan",
year = "2023",
abstract = "Chalcogen bonding is a special type of non-covalent interaction between positively charged area of chalcogen atom called sigma-hole and negatively charged area of other atom. Chalcogen bonds in organoselenium compounds have a significant role in chemistry, biochemistry, and crystal engineering. Although moderately strong, these interactions are known to play a crucial role in maintaining the properties of selenium-based nanomaterials. In addition, recent studies have found that these interactions might be essential for the biological activity of many selenium-containing drugs. Here we presented a detailed analysis of crystallographic data combined with quantum chemical calculations of Se--Se interactions in crystal structures of organoselenium compounds. The crystallographic data analysis showed that in majority of analyzed crystal structures orientation of CH2-Se-X fragments is antiparallel. We selected five model systems based on the results of analysis of crystal structures and used them to perform the energy decomposition analysis. The results showed that dispersion contributes the most to the energy in Se--Se interactions. Results also suggest that the contribution of the electrostatic component is also significant and may tune the geometry of Se--Se interactions. These results may contribute to a better understanding of the nature and properties of Se---Se interactions, and aid in the design of selenium-based materials.",
publisher = "Belgrade : Serbian Crystallographic Society",
journal = "28th Conference of the Serbian Crystallographic Society, Abstracts, Čačak, Serbia / XXVIII Konferencija Srpskog kristalografskog društva, Izvodi radova, Čačak, Srbija",
title = "Theoretical studies of Se...Se interaction in crystal structures",
pages = "55-55",
url = "https://hdl.handle.net/21.15107/rcub_cer_6701"
}

Veljković, I. S., Kretić, D. S.,& Veljković, D.. (2023). Theoretical studies of Se...Se interaction in crystal structures. in 28th Conference of the Serbian Crystallographic Society, Abstracts, Čačak, Serbia / XXVIII Konferencija Srpskog kristalografskog društva, Izvodi radova, Čačak, Srbija
Belgrade : Serbian Crystallographic Society., 55-55.
https://hdl.handle.net/21.15107/rcub_cer_6701

Veljković IS, Kretić DS, Veljković D. Theoretical studies of Se...Se interaction in crystal structures. in 28th Conference of the Serbian Crystallographic Society, Abstracts, Čačak, Serbia / XXVIII Konferencija Srpskog kristalografskog društva, Izvodi radova, Čačak, Srbija. 2023;:55-55.
https://hdl.handle.net/21.15107/rcub_cer_6701 .

Veljković, Ivana S., Kretić, Danijela S., Veljković, Dušan, "Theoretical studies of Se...Se interaction in crystal structures" in 28th Conference of the Serbian Crystallographic Society, Abstracts, Čačak, Serbia / XXVIII Konferencija Srpskog kristalografskog društva, Izvodi radova, Čačak, Srbija (2023):55-55,
https://hdl.handle.net/21.15107/rcub_cer_6701 .

TY  - CONF
AU  - Kretić, Danijela S.
AU  - Medaković, Vesna
AU  - Veljković, Ivana S.
PY  - 2023
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/6827
AB  - Elemental sulfur exists in several allotropes, including α-S8, β-S8, and γ-S8, wherein the arrangement of cyclic S8 molecules varies according to the specific allotrope. Intermolecular interactions among S8 molecules have been detected within crystal structures extracted from the Cambridge Structural Database (CSD) and the Inorganic Crystal Structure Database (ICSD). Within these structures, S8 molecules assume a parallel-displaced alignment. Quantum chemical calculations confirm that the parallel-displaced orientation represents the most stable geometry for two S8 molecules. The interaction energy for the most stable geometry is calculated to be ∆ECCSD(T)/CBS= -8.70 kcal/mol. According to the energy decomposition analysis performed using the SAPT 2+(3) method, the dominant attractive force between two S8 molecules arises from dispersion interactions with the significant contribution of electrostatics.
PB  - Belgrade : Serbian Chemical Society
PB  - Belgrade : Serbian Young Chemists’ Club
C3  - 9th Conference of Young Chemists of Serbia, Book of abstracts, 4th November 2023, Novi Sad, Serbia
T1  - Relationship between geometry and energy of interactions in S8 dimers
SP  - 115
EP  - 115
UR  - https://hdl.handle.net/21.15107/rcub_cer_6827
ER  - 

@conference{
author = "Kretić, Danijela S. and Medaković, Vesna and Veljković, Ivana S.",
year = "2023",
abstract = "Elemental sulfur exists in several allotropes, including α-S8, β-S8, and γ-S8, wherein the arrangement of cyclic S8 molecules varies according to the specific allotrope. Intermolecular interactions among S8 molecules have been detected within crystal structures extracted from the Cambridge Structural Database (CSD) and the Inorganic Crystal Structure Database (ICSD). Within these structures, S8 molecules assume a parallel-displaced alignment. Quantum chemical calculations confirm that the parallel-displaced orientation represents the most stable geometry for two S8 molecules. The interaction energy for the most stable geometry is calculated to be ∆ECCSD(T)/CBS= -8.70 kcal/mol. According to the energy decomposition analysis performed using the SAPT 2+(3) method, the dominant attractive force between two S8 molecules arises from dispersion interactions with the significant contribution of electrostatics.",
publisher = "Belgrade : Serbian Chemical Society, Belgrade : Serbian Young Chemists’ Club",
journal = "9th Conference of Young Chemists of Serbia, Book of abstracts, 4th November 2023, Novi Sad, Serbia",
title = "Relationship between geometry and energy of interactions in S8 dimers",
pages = "115-115",
url = "https://hdl.handle.net/21.15107/rcub_cer_6827"
}

Kretić, D. S., Medaković, V.,& Veljković, I. S.. (2023). Relationship between geometry and energy of interactions in S8 dimers. in 9th Conference of Young Chemists of Serbia, Book of abstracts, 4th November 2023, Novi Sad, Serbia
Belgrade : Serbian Chemical Society., 115-115.
https://hdl.handle.net/21.15107/rcub_cer_6827

Kretić DS, Medaković V, Veljković IS. Relationship between geometry and energy of interactions in S8 dimers. in 9th Conference of Young Chemists of Serbia, Book of abstracts, 4th November 2023, Novi Sad, Serbia. 2023;:115-115.
https://hdl.handle.net/21.15107/rcub_cer_6827 .

Kretić, Danijela S., Medaković, Vesna, Veljković, Ivana S., "Relationship between geometry and energy of interactions in S8 dimers" in 9th Conference of Young Chemists of Serbia, Book of abstracts, 4th November 2023, Novi Sad, Serbia (2023):115-115,
https://hdl.handle.net/21.15107/rcub_cer_6827 .

TY  - JOUR
AU  - Kretić, Danijela S.
AU  - Medaković, Vesna
AU  - Veljković, Ivana S.
PY  - 2023
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/6839
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  - Kretić, Danijela S.
AU  - Veljković, Ivana S.
AU  - Đunović, Aleksandra B.
AU  - Veljković, Dušan
PY  - 2022
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/6695
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 nitro-acetylacetonato 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.
AB  - Helatna koordinaciona jedinjenja predstavljaju novu klasu visokoenergetskih materijala sa unapređenim performansama i stabilnošću. U ovom radu, kvantnim hemijskim proračunima smo predvideli karakteristike detonacije odabranih nitro-acetilacetonatnih kompleksa prelaznih metala. Za ove komplekse su izračunate i analizirane mape elektrostatičkog potencijala i energije disocijacije C-NO2 veza. Odabrani nitro-acetilacetonato kompleksi su pripremljeni i okarakterisani UV/VIS spektroskopijom. Rezultati testova na otvorenom plamenu pokazali su da nitro-acetilacetonato kompleksi sagorevaju pri paljenju i da se ovi molekuli mogu koristiti kao nova klasa visokoenergetskih materijala.
PB  - Serbian Chemical Society
C3  - Book of Abstracts, Proceedings - 58th Meeting of the Serbian Chemical Society, June 9-10, Belgrade, Serbia / Kratki izvodi radova, Knjiga radova - 58 Savetovanje Srpskog hemijskog društva, 9-10 jun, Beograd
T1  - Nitro-acetylacetonato complexes as a new class of highly energetic materials: synthesis, characterization and quantum chemical studies
T1  - Nitro-acetilacetonato kompleksi kao nova klasa visokoenergetskih materijala: sinteza, karakterizacija i kantnohemijska proučavanja
SP  - 152
EP  - 152
UR  - https://hdl.handle.net/21.15107/rcub_cer_6695
ER  - 

@conference{
author = "Kretić, Danijela S. and Veljković, Ivana S. and Đunović, Aleksandra B. and Veljković, Dušan",
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 nitro-acetylacetonato 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., Helatna koordinaciona jedinjenja predstavljaju novu klasu visokoenergetskih materijala sa unapređenim performansama i stabilnošću. U ovom radu, kvantnim hemijskim proračunima smo predvideli karakteristike detonacije odabranih nitro-acetilacetonatnih kompleksa prelaznih metala. Za ove komplekse su izračunate i analizirane mape elektrostatičkog potencijala i energije disocijacije C-NO2 veza. Odabrani nitro-acetilacetonato kompleksi su pripremljeni i okarakterisani UV/VIS spektroskopijom. Rezultati testova na otvorenom plamenu pokazali su da nitro-acetilacetonato kompleksi sagorevaju pri paljenju i da se ovi molekuli mogu koristiti kao nova klasa visokoenergetskih materijala.",
publisher = "Serbian Chemical Society",
journal = "Book of Abstracts, Proceedings - 58th Meeting of the Serbian Chemical Society, June 9-10, Belgrade, Serbia / Kratki izvodi radova, Knjiga radova - 58 Savetovanje Srpskog hemijskog društva, 9-10 jun, Beograd",
title = "Nitro-acetylacetonato complexes as a new class of highly energetic materials: synthesis, characterization and quantum chemical studies, Nitro-acetilacetonato kompleksi kao nova klasa visokoenergetskih materijala: sinteza, karakterizacija i kantnohemijska proučavanja",
pages = "152-152",
url = "https://hdl.handle.net/21.15107/rcub_cer_6695"
}

Kretić, D. S., Veljković, I. S., Đunović, A. B.,& Veljković, D.. (2022). Nitro-acetylacetonato complexes as a new class of highly energetic materials: synthesis, characterization and quantum chemical studies. in Book of Abstracts, Proceedings - 58th Meeting of the Serbian Chemical Society, June 9-10, Belgrade, Serbia / Kratki izvodi radova, Knjiga radova - 58 Savetovanje Srpskog hemijskog društva, 9-10 jun, Beograd
Serbian Chemical Society., 152-152.
https://hdl.handle.net/21.15107/rcub_cer_6695

Kretić DS, Veljković IS, Đunović AB, Veljković D. Nitro-acetylacetonato complexes as a new class of highly energetic materials: synthesis, characterization and quantum chemical studies. in Book of Abstracts, Proceedings - 58th Meeting of the Serbian Chemical Society, June 9-10, Belgrade, Serbia / Kratki izvodi radova, Knjiga radova - 58 Savetovanje Srpskog hemijskog društva, 9-10 jun, Beograd. 2022;:152-152.
https://hdl.handle.net/21.15107/rcub_cer_6695 .

Kretić, Danijela S., Veljković, Ivana S., Đunović, Aleksandra B., Veljković, Dušan, "Nitro-acetylacetonato complexes as a new class of highly energetic materials: synthesis, characterization and quantum chemical studies" in Book of Abstracts, Proceedings - 58th Meeting of the Serbian Chemical Society, June 9-10, Belgrade, Serbia / Kratki izvodi radova, Knjiga radova - 58 Savetovanje Srpskog hemijskog društva, 9-10 jun, Beograd (2022):152-152,
https://hdl.handle.net/21.15107/rcub_cer_6695 .

TY  - CONF
AU  - Kretić, Danijela S.
AU  - Veljković, Ivana S.
AU  - Marković, Nikola
AU  - Veljković, Dušan
PY  - 2022
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/6698
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 open flame test showed that this complex easily combusts when exposed to the open flame.
PB  - Institute of Technical Sciences of SASA
C3  - Programme and Book of Abstracts - Twentieth Young Researchers Conference – Materials Science and Engineering, November 30 - December 02 2022, Belgrade, Serbia
T1  - Tris-(nitroacetylacetonato) complexes as new high-energy materials
SP  - 24
EP  - 24
UR  - https://hdl.handle.net/21.15107/rcub_cer_6698
ER  - 

@conference{
author = "Kretić, Danijela S. and Veljković, Ivana S. and Marković, Nikola and Veljković, Dušan",
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 open flame test showed that this complex easily combusts when exposed to the open flame.",
publisher = "Institute of Technical Sciences of SASA",
journal = "Programme and Book of Abstracts - Twentieth Young Researchers Conference – Materials Science and Engineering, November 30 - December 02 2022, Belgrade, Serbia",
title = "Tris-(nitroacetylacetonato) complexes as new high-energy materials",
pages = "24-24",
url = "https://hdl.handle.net/21.15107/rcub_cer_6698"
}

Kretić, D. S., Veljković, I. S., Marković, N.,& Veljković, D.. (2022). Tris-(nitroacetylacetonato) complexes as new high-energy materials. in Programme and Book of Abstracts - Twentieth Young Researchers Conference – Materials Science and Engineering, November 30 - December 02 2022, Belgrade, Serbia
Institute of Technical Sciences of SASA., 24-24.
https://hdl.handle.net/21.15107/rcub_cer_6698

Kretić DS, Veljković IS, Marković N, Veljković D. Tris-(nitroacetylacetonato) complexes as new high-energy materials. in Programme and Book of Abstracts - Twentieth Young Researchers Conference – Materials Science and Engineering, November 30 - December 02 2022, Belgrade, Serbia. 2022;:24-24.
https://hdl.handle.net/21.15107/rcub_cer_6698 .

Kretić, Danijela S., Veljković, Ivana S., Marković, Nikola, Veljković, Dušan, "Tris-(nitroacetylacetonato) complexes as new high-energy materials" in Programme and Book of Abstracts - Twentieth Young Researchers Conference – Materials Science and Engineering, November 30 - December 02 2022, Belgrade, Serbia (2022):24-24,
https://hdl.handle.net/21.15107/rcub_cer_6698 .

TY  - CONF
AU  - Kretić, Danijela S.
AU  - Veljković, Ivana S.
AU  - Veljković, Dušan
PY  - 2022
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/6699
AB  - We calculated the molecular electrostatic potential and bond dissociation energies for the weakest C-NO2 bonds for several nitro-tris(acetylacetonato) complexes in order to investigate their energetic properties. 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.
PB  - Belgrade : Serbian Chemical Society
C3  - 8th Conference of Young Chemists of Serbia, Book of Abstracts, 29 October 2022, Belgrade, Serbia
T1  - The chelate complexes as an improved high-energy compounds
SP  - 135
EP  - 135
UR  - https://hdl.handle.net/21.15107/rcub_cer_6699
ER  - 

@conference{
author = "Kretić, Danijela S. and Veljković, Ivana S. and Veljković, Dušan",
year = "2022",
abstract = "We calculated the molecular electrostatic potential and bond dissociation energies for the weakest C-NO2 bonds for several nitro-tris(acetylacetonato) complexes in order to investigate their energetic properties. 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.",
publisher = "Belgrade : Serbian Chemical Society",
journal = "8th Conference of Young Chemists of Serbia, Book of Abstracts, 29 October 2022, Belgrade, Serbia",
title = "The chelate complexes as an improved high-energy compounds",
pages = "135-135",
url = "https://hdl.handle.net/21.15107/rcub_cer_6699"
}

Kretić, D. S., Veljković, I. S.,& Veljković, D.. (2022). The chelate complexes as an improved high-energy compounds. in 8th Conference of Young Chemists of Serbia, Book of Abstracts, 29 October 2022, Belgrade, Serbia
Belgrade : Serbian Chemical Society., 135-135.
https://hdl.handle.net/21.15107/rcub_cer_6699

Kretić DS, Veljković IS, Veljković D. The chelate complexes as an improved high-energy compounds. in 8th Conference of Young Chemists of Serbia, Book of Abstracts, 29 October 2022, Belgrade, Serbia. 2022;:135-135.
https://hdl.handle.net/21.15107/rcub_cer_6699 .

Kretić, Danijela S., Veljković, Ivana S., Veljković, Dušan, "The chelate complexes as an improved high-energy compounds" in 8th Conference of Young Chemists of Serbia, Book of Abstracts, 29 October 2022, Belgrade, Serbia (2022):135-135,
https://hdl.handle.net/21.15107/rcub_cer_6699 .

TY  - JOUR
AU  - Kretić, Danijela S.
AU  - Veljković, Ivana S.
AU  - Ðunović, Aleksandra B.
AU  - Veljković, Dušan Ž.
PY  - 2021
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/4767
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  - JOUR
AU  - Veljković, Ivana S.
AU  - Kretić, Danijela S.
AU  - Veljković, Dušan
PY  - 2021
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/4825
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  - Royal Society  of Chemistry
T2  - CrystEngComm
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",
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 = "Royal Society  of Chemistry",
journal = "CrystEngComm",
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.. (2021). Geometrical and energetic characteristics of Se⋯Se interactions in crystal structures of organoselenium molecules. in CrystEngComm
Royal Society  of Chemistry., 23(18), 3383-3390.
https://doi.org/10.1039/d1ce00129a

Veljković IS, Kretić DS, Veljković D. 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, "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  - CONF
AU  - Veljković, Dušan Ž.
AU  - Kretić, Danijela S.
AU  - Malenov, Dušan P.
AU  - Veljković, Ivana S.
AU  - Ninković, Dragan B.
AU  - Zarić, Snežana D.
PY  - 2021
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/5348
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.
AB  - In this work we studied influence of non-covalent interactions on the electrostatic potentials and  impact sensitivity of selected high energetic molecules (HEM). Study was performed using quantum  chemical calculations on model systems and crystal structures of selected HEMs. Results of M06/cc-PVDZ calculations showed that hydrogen bonding significantly affects electrostatic  potential values and impact sensitivities of HEMs. In cases in which HEM molecules act as  hydrogen atom acceptors, electrostatic potential values in the centers of HEM molecules decreases  by 20-25%. This gives opportunity for modification of impact sensitivities of HEM molecules.
PB  - Belgrade : Serbian Chemical Society
C3  - Book of abstracts / Proceedings 57th Meeting of the Serbian Chemical Society // Kratki izvodi radova / Knjiga radova 57. Savetovanje Srpskog hemijskog društva
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_cer_5348
ER  - 

@conference{
author = "Veljković, Dušan Ž. and Kretić, Danijela S. and Malenov, Dušan P. and Veljković, Ivana S. and Ninković, Dragan B. 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., In this work we studied influence of non-covalent interactions on the electrostatic potentials and  impact sensitivity of selected high energetic molecules (HEM). Study was performed using quantum  chemical calculations on model systems and crystal structures of selected HEMs. Results of M06/cc-PVDZ calculations showed that hydrogen bonding significantly affects electrostatic  potential values and impact sensitivities of HEMs. In cases in which HEM molecules act as  hydrogen atom acceptors, electrostatic potential values in the centers of HEM molecules decreases  by 20-25%. This gives opportunity for modification of impact sensitivities of HEM molecules.",
publisher = "Belgrade : Serbian Chemical Society",
journal = "Book of abstracts / Proceedings 57th Meeting of the Serbian Chemical Society // Kratki izvodi radova / Knjiga radova 57. Savetovanje Srpskog hemijskog društva",
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_cer_5348"
}

Veljković, D. Ž., Kretić, D. S., Malenov, D. P., Veljković, I. S., Ninković, D. B.,& Zarić, S. D.. (2021). Улога нековалентних интеракција у модификовању особина високоенергетских  материјала. in Book of abstracts / Proceedings 57th Meeting of the Serbian Chemical Society // Kratki izvodi radova / Knjiga radova 57. Savetovanje Srpskog hemijskog društva
Belgrade : Serbian Chemical Society., 98-98.
https://hdl.handle.net/21.15107/rcub_cer_5348

Veljković DŽ, Kretić DS, Malenov DP, Veljković IS, Ninković DB, Zarić SD. Улога нековалентних интеракција у модификовању особина високоенергетских  материјала. in Book of abstracts / Proceedings 57th Meeting of the Serbian Chemical Society // Kratki izvodi radova / Knjiga radova 57. Savetovanje Srpskog hemijskog društva. 2021;:98-98.
https://hdl.handle.net/21.15107/rcub_cer_5348 .

Veljković, Dušan Ž., Kretić, Danijela S., Malenov, Dušan P., Veljković, Ivana S., Ninković, Dragan B., Zarić, Snežana D., "Улога нековалентних интеракција у модификовању особина високоенергетских  материјала" in Book of abstracts / Proceedings 57th Meeting of the Serbian Chemical Society // Kratki izvodi radova / Knjiga radova 57. Savetovanje Srpskog hemijskog društva (2021):98-98,
https://hdl.handle.net/21.15107/rcub_cer_5348 .

TY  - CONF
AU  - Kretić, Danijela S.
AU  - Veljković, Ivana S.
AU  - Veljković, Dušan
PY  - 2020
UR  - https://isxb42020.net/
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/3988
AB  - Non-covalent interactions involving selenium atoms are of great importance in chemistry and biochemistry due to the prominent role of selenium-containing molecules (like Se-antioxidants and selenoenzymes) in different biochemical processes.  In this work, we combined analysis of crystallographic data extracted from crystal structures of selenium-containing molecules with the quantum chemical calculations to reveal the energy and geometry of seleniumselenium 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.
PB  - Stellenbosch, South Africa : Department of Chemical and Polymer Science at Stellenbosch University
C3  - Programme & Abstracts eBook - 4th International Symposium on Halogen Bonding (ISXB-4 Virtual)
T1  - Theoretical Study of σ-hole Bonding between Selenium Atoms in Crystal Structures of Organoselenium Compounds
SP  - 207
UR  - https://hdl.handle.net/21.15107/rcub_cer_3988
ER  - 

@conference{
author = "Kretić, Danijela S. and Veljković, Ivana S. and Veljković, Dušan",
year = "2020",
abstract = "Non-covalent interactions involving selenium atoms are of great importance in chemistry and biochemistry due to the prominent role of selenium-containing molecules (like Se-antioxidants and selenoenzymes) in different biochemical processes.  In this work, we combined analysis of crystallographic data extracted from crystal structures of selenium-containing molecules with the quantum chemical calculations to reveal the energy and geometry of seleniumselenium 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.",
publisher = "Stellenbosch, South Africa : Department of Chemical and Polymer Science at Stellenbosch University",
journal = "Programme & Abstracts eBook - 4th International Symposium on Halogen Bonding (ISXB-4 Virtual)",
title = "Theoretical Study of σ-hole Bonding between Selenium Atoms in Crystal Structures of Organoselenium Compounds",
pages = "207",
url = "https://hdl.handle.net/21.15107/rcub_cer_3988"
}

Kretić, D. S., Veljković, I. S.,& Veljković, D.. (2020). Theoretical Study of σ-hole Bonding between Selenium Atoms in Crystal Structures of Organoselenium Compounds. in Programme & Abstracts eBook - 4th International Symposium on Halogen Bonding (ISXB-4 Virtual)
Stellenbosch, South Africa : Department of Chemical and Polymer Science at Stellenbosch University., 207.
https://hdl.handle.net/21.15107/rcub_cer_3988

Kretić DS, Veljković IS, Veljković D. Theoretical Study of σ-hole Bonding between Selenium Atoms in Crystal Structures of Organoselenium Compounds. in Programme & Abstracts eBook - 4th International Symposium on Halogen Bonding (ISXB-4 Virtual). 2020;:207.
https://hdl.handle.net/21.15107/rcub_cer_3988 .

Kretić, Danijela S., Veljković, Ivana S., Veljković, Dušan, "Theoretical Study of σ-hole Bonding between Selenium Atoms in Crystal Structures of Organoselenium Compounds" in Programme & Abstracts eBook - 4th International Symposium on Halogen Bonding (ISXB-4 Virtual) (2020):207,
https://hdl.handle.net/21.15107/rcub_cer_3988 .