TY  - THES
AU  - Šajatović, Vanja
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/5802
AB  - Eksplozivi su visokoenergetska hemijska jedinjenja ili smeše koji u svojoj strukturi sadrže veliku količinu energije koja se može osloboditi prilkikom inicijacije nekim spoljašnjim faktorom kao što su toplota, električna varnica, plamen, udar, trenje itd pri čemu se razlažu i hemijski menjaju. Energija se može oslobotiti u kratkom vremenskom periodu uz oslobađanje velike količine toplote i gasova pod pritiskom. Postoje različite vrste eksploziva i njihova podela se može zasnivati na različitim kriterijumuma. Eksplozivi se mogu podeliti na brze i spore. Brzi eksplozivi reaguju u kratkom vremenskom roku, dok spori eksplozivi reaguju sporije. Mogu se podeliti na primarne i sekundarne. Primarni su oni koji direktno detoniraju a sekundarni su oni kojima treba dodatna energetska potpora za detonaciju. Mogu biti organski i neorganski u zavisnosi od hemijske strukture. Pored toga, u odnosu na agregatno stanje eksplozivi se mogu podeliti na čvrste, tečne i gasovite eksplozive. Energija se može osloboditi na dva načina: detonacijom i deflagracijom. Detonacija je brzo i intenzivno razaranje, a deflagracija se odnosi na sporu i kontrolisanu eksploziju. Oba procesa su važna u različitim primenama eksploziva.
T1  - Uticaj prisustva halogenih supstituenata na toplote formiranja nitroaromatičnih molekula
SP  - 1
EP  - 43
UR  - https://hdl.handle.net/21.15107/rcub_cherry_5802
ER  - 

@mastersthesis{
author = "Šajatović, Vanja",
year = "2023",
abstract = "Eksplozivi su visokoenergetska hemijska jedinjenja ili smeše koji u svojoj strukturi sadrže veliku količinu energije koja se može osloboditi prilkikom inicijacije nekim spoljašnjim faktorom kao što su toplota, električna varnica, plamen, udar, trenje itd pri čemu se razlažu i hemijski menjaju. Energija se može oslobotiti u kratkom vremenskom periodu uz oslobađanje velike količine toplote i gasova pod pritiskom. Postoje različite vrste eksploziva i njihova podela se može zasnivati na različitim kriterijumuma. Eksplozivi se mogu podeliti na brze i spore. Brzi eksplozivi reaguju u kratkom vremenskom roku, dok spori eksplozivi reaguju sporije. Mogu se podeliti na primarne i sekundarne. Primarni su oni koji direktno detoniraju a sekundarni su oni kojima treba dodatna energetska potpora za detonaciju. Mogu biti organski i neorganski u zavisnosi od hemijske strukture. Pored toga, u odnosu na agregatno stanje eksplozivi se mogu podeliti na čvrste, tečne i gasovite eksplozive. Energija se može osloboditi na dva načina: detonacijom i deflagracijom. Detonacija je brzo i intenzivno razaranje, a deflagracija se odnosi na sporu i kontrolisanu eksploziju. Oba procesa su važna u različitim primenama eksploziva.",
title = "Uticaj prisustva halogenih supstituenata na toplote formiranja nitroaromatičnih molekula",
pages = "1-43",
url = "https://hdl.handle.net/21.15107/rcub_cherry_5802"
}

Šajatović, V.. (2023). Uticaj prisustva halogenih supstituenata na toplote formiranja nitroaromatičnih molekula. , 1-43.
https://hdl.handle.net/21.15107/rcub_cherry_5802

Šajatović V. Uticaj prisustva halogenih supstituenata na toplote formiranja nitroaromatičnih molekula. 2023;:1-43.
https://hdl.handle.net/21.15107/rcub_cherry_5802 .

Šajatović, Vanja, "Uticaj prisustva halogenih supstituenata na toplote formiranja nitroaromatičnih molekula" (2023):1-43,
https://hdl.handle.net/21.15107/rcub_cherry_5802 .

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

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

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

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

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