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 .