TY  - CONF
AU  - Veljković, Ivana S.
AU  - Đunović, Aleksandra B.
AU  - Veljković, Dušan
PY  - 2023
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/6654
AB  - Positive values of electrostatic potential on the surface of high-energy molecules are a 
good indicator of the high sensitivity towards detonation. Here, we used Bond Dissociation 
Energy and Molecular Electrostatic Potential calculations to predict the influence of the 
halogen substituents on the detonation properties of selected halogen-containing 
dinitronaphthalenes. Results of ab initio calculations indicated that halogen substituents 
might affect the geometry of the nitro-groups and lead to decreased stability of the weakest 
C-N bonds. Presence of halogen substituents also affects the values of the electrostatic 
potentials in the central regions of the molecular surfaces.
AB  - Pozitivne vrednosti elektrostatičkog potencijala na površini visokoenergetskih molekula su dobar pokazatelj visoke osetljivosti na detonaciju. U ovom radu smo koristili proračune energije disocijacije veze i molekularnog elektrostatičkog potencijala da bismo predvideli uticaj halogenih supstituenata na detonaciona svojstva odabranih dinitronaftalena koji sadrže halogen.
PB  - Belgrade : Serbian Chemical Society
C3  - 59th Meeting of the Serbian Chemical Society, Book of Abstracts, Proceedings, June 1st-2nd, Novi Sad, Serbia / 59. Savetovanje Srpskog hemijskog društva, kratki izvodi radova, knjiga radova, 1-2 jun, Novi Sad
T1  - Theoretical study of the influence of halogen substituents on sensitivity of polycyclic nitroaromatic explosives
T1  - Teorijsko proučavanje uticaja halogenih substituenata na osetljivost policikljičnih nitroaromatičnih eksploziva
SP  - 113
EP  - 113
UR  - https://hdl.handle.net/21.15107/rcub_cer_6654
ER  - 

@conference{
author = "Veljković, Ivana S. and Đunović, Aleksandra B. and Veljković, Dušan",
year = "2023",
abstract = "Positive values of electrostatic potential on the surface of high-energy molecules are a 
good indicator of the high sensitivity towards detonation. Here, we used Bond Dissociation 
Energy and Molecular Electrostatic Potential calculations to predict the influence of the 
halogen substituents on the detonation properties of selected halogen-containing 
dinitronaphthalenes. Results of ab initio calculations indicated that halogen substituents 
might affect the geometry of the nitro-groups and lead to decreased stability of the weakest 
C-N bonds. Presence of halogen substituents also affects the values of the electrostatic 
potentials in the central regions of the molecular surfaces., Pozitivne vrednosti elektrostatičkog potencijala na površini visokoenergetskih molekula su dobar pokazatelj visoke osetljivosti na detonaciju. U ovom radu smo koristili proračune energije disocijacije veze i molekularnog elektrostatičkog potencijala da bismo predvideli uticaj halogenih supstituenata na detonaciona svojstva odabranih dinitronaftalena koji sadrže halogen.",
publisher = "Belgrade : Serbian Chemical Society",
journal = "59th Meeting of the Serbian Chemical Society, Book of Abstracts, Proceedings, June 1st-2nd, Novi Sad, Serbia / 59. Savetovanje Srpskog hemijskog društva, kratki izvodi radova, knjiga radova, 1-2 jun, Novi Sad",
title = "Theoretical study of the influence of halogen substituents on sensitivity of polycyclic nitroaromatic explosives, Teorijsko proučavanje uticaja halogenih substituenata na osetljivost policikljičnih nitroaromatičnih eksploziva",
pages = "113-113",
url = "https://hdl.handle.net/21.15107/rcub_cer_6654"
}

Veljković, I. S., Đunović, A. B.,& Veljković, D.. (2023). Theoretical study of the influence of halogen substituents on sensitivity of polycyclic nitroaromatic explosives. in 59th Meeting of the Serbian Chemical Society, Book of Abstracts, Proceedings, June 1st-2nd, Novi Sad, Serbia / 59. Savetovanje Srpskog hemijskog društva, kratki izvodi radova, knjiga radova, 1-2 jun, Novi Sad
Belgrade : Serbian Chemical Society., 113-113.
https://hdl.handle.net/21.15107/rcub_cer_6654

Veljković IS, Đunović AB, Veljković D. Theoretical study of the influence of halogen substituents on sensitivity of polycyclic nitroaromatic explosives. in 59th Meeting of the Serbian Chemical Society, Book of Abstracts, Proceedings, June 1st-2nd, Novi Sad, Serbia / 59. Savetovanje Srpskog hemijskog društva, kratki izvodi radova, knjiga radova, 1-2 jun, Novi Sad. 2023;:113-113.
https://hdl.handle.net/21.15107/rcub_cer_6654 .

Veljković, Ivana S., Đunović, Aleksandra B., Veljković, Dušan, "Theoretical study of the influence of halogen substituents on sensitivity of polycyclic nitroaromatic explosives" in 59th Meeting of the Serbian Chemical Society, Book of Abstracts, Proceedings, June 1st-2nd, Novi Sad, Serbia / 59. Savetovanje Srpskog hemijskog društva, kratki izvodi radova, knjiga radova, 1-2 jun, Novi Sad (2023):113-113,
https://hdl.handle.net/21.15107/rcub_cer_6654 .

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  - Đunović, Aleksandra B.
AU  - Veljković, Ivana S.
AU  - Šajatović, Vanja
AU  - Veljković, Dušan
PY  - 2022
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/6697
AB  - In this work the molecules of 1,4- and 2,3-halo substituted 5,8-dinitronaphthalene were studied. Electrostatic potential maps were calculated for each of these molecules using the PBEPBE/6-311G** level of theory. The WFA-SAS program was used to obtain the maps of electrostatic potential. The dissociation energies of C – N bonds in the mentioned molecules were calculated using the SAPT program. Also, the heats of formation and the Widberg bond order were calculated. The results indicate that the halogens will have a much greater influence on the potentials above the central regions of the molecular surfaces in the case when they are located at positions 2 and 3 in 5,8-dinitronaphthalene. However, halogens in positions 1 and 4 lead to a significant decrease in the dissociation energy of C – N bonds, compared to 2,3-substituted analogues. It is believed that these differences are the results of different characteristics of the halogens, but also their positions in relation to the nitro groups.
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  - Role of halogen substituents in the design of halogen-containing high-energy materials
SP  - 23
EP  - 23
UR  - https://hdl.handle.net/21.15107/rcub_cer_6697
ER  - 

@conference{
author = "Đunović, Aleksandra B. and Veljković, Ivana S. and Šajatović, Vanja and Veljković, Dušan",
year = "2022",
abstract = "In this work the molecules of 1,4- and 2,3-halo substituted 5,8-dinitronaphthalene were studied. Electrostatic potential maps were calculated for each of these molecules using the PBEPBE/6-311G** level of theory. The WFA-SAS program was used to obtain the maps of electrostatic potential. The dissociation energies of C – N bonds in the mentioned molecules were calculated using the SAPT program. Also, the heats of formation and the Widberg bond order were calculated. The results indicate that the halogens will have a much greater influence on the potentials above the central regions of the molecular surfaces in the case when they are located at positions 2 and 3 in 5,8-dinitronaphthalene. However, halogens in positions 1 and 4 lead to a significant decrease in the dissociation energy of C – N bonds, compared to 2,3-substituted analogues. It is believed that these differences are the results of different characteristics of the halogens, but also their positions in relation to the nitro groups.",
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 = "Role of halogen substituents in the design of halogen-containing high-energy materials",
pages = "23-23",
url = "https://hdl.handle.net/21.15107/rcub_cer_6697"
}

Đunović, A. B., Veljković, I. S., Šajatović, V.,& Veljković, D.. (2022). Role of halogen substituents in the design of halogen-containing 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., 23-23.
https://hdl.handle.net/21.15107/rcub_cer_6697

Đunović AB, Veljković IS, Šajatović V, Veljković D. Role of halogen substituents in the design of halogen-containing 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;:23-23.
https://hdl.handle.net/21.15107/rcub_cer_6697 .

Đunović, Aleksandra B., Veljković, Ivana S., Šajatović, Vanja, Veljković, Dušan, "Role of halogen substituents in the design of halogen-containing 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):23-23,
https://hdl.handle.net/21.15107/rcub_cer_6697 .

TY  - CONF
AU  - Đunović, Aleksandra B.
AU  - Veljković, Ivana S.
AU  - Veljković, Dušan
PY  - 2022
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/6700
AB  - In this paper, the geometries and potentials in the central regions of molecular surfaces of 1,4-dihalo-5,8-dinitronaphthalene and 2,3-dihalo-5,8-dinitronaphthalene were analyzed. Optimal geometries and maps of electrostatic potential (MEP) were calculated using PBEPBE/6-311G** level of theory. The WFA-SAS program was used to obtain MEP for the mentioned molecules. Bond dissociation energies for optimized geometries were calculated using SAPT program. Results showed that the potentials above the central regions of molecular sufaces in the 2,3-dihalo-5,8-dinitronaphthalene molecules are higher than in the case of 1,4-dihalo 5,8-dinitronaphthalene analogues. The most significant difference was detected in the case of molecules with chlorine as a substituent (up to 3 kcal/mol). However, the dissociation energies of C–N bonds are higher for all 2,3-substituted dinitronaphthalenes compared to 1,4-substituted analogues. There is a decrease in BDE values in both cases, but it is more significant for the 1,4-substituted dinitronaphthalenes, where the BDE value for 1,4-difluoro-5,8-dinitronaphthalene is more than 7 kcal/mol higher compared to the BDE for iodine analogue.
PB  - Belgrade : Serbian Chemical Society
C3  - 8th Conference of Young Chemists of Serbia, Book of Abstracts, 29 October 2022, Belgrade, Serbia
T1  - Influence of the presence of halogen substituents on high-energy properties of nitroaromatic molecules
SP  - 136
EP  - 136
UR  - https://hdl.handle.net/21.15107/rcub_cer_6700
ER  - 

@conference{
author = "Đunović, Aleksandra B. and Veljković, Ivana S. and Veljković, Dušan",
year = "2022",
abstract = "In this paper, the geometries and potentials in the central regions of molecular surfaces of 1,4-dihalo-5,8-dinitronaphthalene and 2,3-dihalo-5,8-dinitronaphthalene were analyzed. Optimal geometries and maps of electrostatic potential (MEP) were calculated using PBEPBE/6-311G** level of theory. The WFA-SAS program was used to obtain MEP for the mentioned molecules. Bond dissociation energies for optimized geometries were calculated using SAPT program. Results showed that the potentials above the central regions of molecular sufaces in the 2,3-dihalo-5,8-dinitronaphthalene molecules are higher than in the case of 1,4-dihalo 5,8-dinitronaphthalene analogues. The most significant difference was detected in the case of molecules with chlorine as a substituent (up to 3 kcal/mol). However, the dissociation energies of C–N bonds are higher for all 2,3-substituted dinitronaphthalenes compared to 1,4-substituted analogues. There is a decrease in BDE values in both cases, but it is more significant for the 1,4-substituted dinitronaphthalenes, where the BDE value for 1,4-difluoro-5,8-dinitronaphthalene is more than 7 kcal/mol higher compared to the BDE for iodine analogue.",
publisher = "Belgrade : Serbian Chemical Society",
journal = "8th Conference of Young Chemists of Serbia, Book of Abstracts, 29 October 2022, Belgrade, Serbia",
title = "Influence of the presence of halogen substituents on high-energy properties of nitroaromatic molecules",
pages = "136-136",
url = "https://hdl.handle.net/21.15107/rcub_cer_6700"
}

Đunović, A. B., Veljković, I. S.,& Veljković, D.. (2022). Influence of the presence of halogen substituents on high-energy properties of nitroaromatic molecules. in 8th Conference of Young Chemists of Serbia, Book of Abstracts, 29 October 2022, Belgrade, Serbia
Belgrade : Serbian Chemical Society., 136-136.
https://hdl.handle.net/21.15107/rcub_cer_6700

Đunović AB, Veljković IS, Veljković D. Influence of the presence of halogen substituents on high-energy properties of nitroaromatic molecules. in 8th Conference of Young Chemists of Serbia, Book of Abstracts, 29 October 2022, Belgrade, Serbia. 2022;:136-136.
https://hdl.handle.net/21.15107/rcub_cer_6700 .

Đunović, Aleksandra B., Veljković, Ivana S., Veljković, Dušan, "Influence of the presence of halogen substituents on high-energy properties of nitroaromatic molecules" in 8th Conference of Young Chemists of Serbia, Book of Abstracts, 29 October 2022, Belgrade, Serbia (2022):136-136,
https://hdl.handle.net/21.15107/rcub_cer_6700 .