TY  - CONF
AU  - Đunović, Aleksandra
AU  - Veljković, Dušan Ž.
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6295
AB  - It is known that positive potentials above the central regions of molecular surfaces are
indicators of the sensitivity towards detonation of molecules.[1] The higher the value is,
the more sensitive the molecule is considered to be. The presence of halogens in the
molecule significantly affects the charge distribution, and thus the sensitivity. However,
the exact influence depends on the type of halogen due to their different strength of
electron-withdrawing effect.[2]
In this work, electrostatic potential maps were calculated for the optimized geometries
of 1-halo-2,4,6-trinitrobenzene, 1,3-dihalo-2,4,6-trinitrobenzene and 1,3,5-trihalo-2,4,6
-trinitrobenzene. The geometry optimizations were obtained using the PBEPBE/6-
311G** level of theory in the Gaussian program. Calculations were made with and
without the inclusion of GD3BJ dispersion. The wfn files used in the WFA-SAS program
to obtain electrostatic potential maps for the mentioned molecules were obtained using
the same combination of method and basis set.
The results showed that within groups of molecules containing the same number of
halogen substituents, the value of the positive potential above the central region of the
molecule is the highest in cases where the substituent is fluorine. There is a decrease in
value as the substituents change in the direction from fluorine to iodine, with the largest
decrease being recorded in the case of 1,3,5-trihalo-2,4,6-trinitrobenzene. The obtained
results are in accordance with the strength of electron-withdrawing effect of the halogen
elements. There is also a noticeable trend of the increase in positive electrostatic
potential values with the increase in the number of halogen substituents (with the
exception of the sequence in which chlorine is the substituent).
PB  - Belgrade : Serbian Chemical Society
C3  - 9th Conference of Young Chemists of Serbia, Book of Abstracts, 4th November 2023, University of Novi Sad - Faculty of Science
T1  - Influence of the number of halogen substituents and their type on the electrostatic potential of TNB molecules
SP  - 104
EP  - 104
UR  - https://hdl.handle.net/21.15107/rcub_cherry_6295
ER  - 

@conference{
author = "Đunović, Aleksandra and Veljković, Dušan Ž.",
year = "2023",
abstract = "It is known that positive potentials above the central regions of molecular surfaces are
indicators of the sensitivity towards detonation of molecules.[1] The higher the value is,
the more sensitive the molecule is considered to be. The presence of halogens in the
molecule significantly affects the charge distribution, and thus the sensitivity. However,
the exact influence depends on the type of halogen due to their different strength of
electron-withdrawing effect.[2]
In this work, electrostatic potential maps were calculated for the optimized geometries
of 1-halo-2,4,6-trinitrobenzene, 1,3-dihalo-2,4,6-trinitrobenzene and 1,3,5-trihalo-2,4,6
-trinitrobenzene. The geometry optimizations were obtained using the PBEPBE/6-
311G** level of theory in the Gaussian program. Calculations were made with and
without the inclusion of GD3BJ dispersion. The wfn files used in the WFA-SAS program
to obtain electrostatic potential maps for the mentioned molecules were obtained using
the same combination of method and basis set.
The results showed that within groups of molecules containing the same number of
halogen substituents, the value of the positive potential above the central region of the
molecule is the highest in cases where the substituent is fluorine. There is a decrease in
value as the substituents change in the direction from fluorine to iodine, with the largest
decrease being recorded in the case of 1,3,5-trihalo-2,4,6-trinitrobenzene. The obtained
results are in accordance with the strength of electron-withdrawing effect of the halogen
elements. There is also a noticeable trend of the increase in positive electrostatic
potential values with the increase in the number of halogen substituents (with the
exception of the sequence in which chlorine is the substituent).",
publisher = "Belgrade : Serbian Chemical Society",
journal = "9th Conference of Young Chemists of Serbia, Book of Abstracts, 4th November 2023, University of Novi Sad - Faculty of Science",
title = "Influence of the number of halogen substituents and their type on the electrostatic potential of TNB molecules",
pages = "104-104",
url = "https://hdl.handle.net/21.15107/rcub_cherry_6295"
}

Đunović, A.,& Veljković, D. Ž.. (2023). Influence of the number of halogen substituents and their type on the electrostatic potential of TNB molecules. in 9th Conference of Young Chemists of Serbia, Book of Abstracts, 4th November 2023, University of Novi Sad - Faculty of Science
Belgrade : Serbian Chemical Society., 104-104.
https://hdl.handle.net/21.15107/rcub_cherry_6295

Đunović A, Veljković DŽ. Influence of the number of halogen substituents and their type on the electrostatic potential of TNB molecules. in 9th Conference of Young Chemists of Serbia, Book of Abstracts, 4th November 2023, University of Novi Sad - Faculty of Science. 2023;:104-104.
https://hdl.handle.net/21.15107/rcub_cherry_6295 .

Đunović, Aleksandra, Veljković, Dušan Ž., "Influence of the number of halogen substituents and their type on the electrostatic potential of TNB molecules" in 9th Conference of Young Chemists of Serbia, Book of Abstracts, 4th November 2023, University of Novi Sad - Faculty of Science (2023):104-104,
https://hdl.handle.net/21.15107/rcub_cherry_6295 .