TY  - CONF
AU  - Veljković, Ivana S.
AU  - Đunović, Aleksandra
AU  - Veljković, Dušan Ž.
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6006
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
may 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.
PB  - Belgrade : Serbian Chemical Society
C3  - 59th Meeting of the Serbian Chemical Society, Book of Abstracts, June 1-2, 2023, Novi Sad, Serbia
T1  - Theoretical study of the influence of halogen substituents on sensitivity of polycyclic nitroaromatic explosives
SP  - 113
UR  - https://hdl.handle.net/21.15107/rcub_cherry_6006
ER  - 

@conference{
author = "Veljković, Ivana S. and Đunović, Aleksandra and Veljković, Dušan Ž.",
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
may 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.",
publisher = "Belgrade : Serbian Chemical Society",
journal = "59th Meeting of the Serbian Chemical Society, Book of Abstracts, June 1-2, 2023, Novi Sad, Serbia",
title = "Theoretical study of the influence of halogen substituents on sensitivity of polycyclic nitroaromatic explosives",
pages = "113",
url = "https://hdl.handle.net/21.15107/rcub_cherry_6006"
}

Veljković, I. S., Đunović, A.,& Veljković, D. Ž.. (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, June 1-2, 2023, Novi Sad, Serbia
Belgrade : Serbian Chemical Society., 113.
https://hdl.handle.net/21.15107/rcub_cherry_6006

Veljković IS, Đunović A, Veljković DŽ. 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, June 1-2, 2023, Novi Sad, Serbia. 2023;:113.
https://hdl.handle.net/21.15107/rcub_cherry_6006 .

Veljković, Ivana S., Đunović, Aleksandra, Veljković, Dušan Ž., "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, June 1-2, 2023, Novi Sad, Serbia (2023):113,
https://hdl.handle.net/21.15107/rcub_cherry_6006 .