@conference{
author = "Veljković, Ivana S. and Radovanović, Jelena I. and Veljković, Dušan Ž.",
year = "2022",
abstract = "One of the key properties of explosives that makes them prone to detonation is a positive
charge above the central regions of the molecular surface. Electrostatic potential maps
were calculated for tetranitro-derivatives of benzene, naphthalene, anthracene, tetracene,
and pentacene. Results of calculations performed at PBE/6-311G** level show that with
the increase in the number of condensed aromatic rings positive values of electrostatic
potentials in the central regions of studied nitroaromatic molecules decreases.[1] Results
obtained by bond dissociation energy analysis are consistent with the calculated
electrostatic potential maps indicating that aromatic system size could be used as a tool to
modify the sensitivity toward detonation of nitroaromatic explosives.
1. I. Veljkovic, J. Radovanovic, D. Veljkovic, RSC Adv. 2021, 11, 31933.
Acknowledgment: This research was supported by the Science Fund of the Republic of
Serbia, PROMIS, #6066886, CD-HEM",
journal = "58th Meeting of the Serbian Chemical Society, Belgrade, Serbia, 9th-10th June, 2022. In: Book of Abstracts and Proceedings",
title = "Theoretical study of the influence of aromatic system size on the sensitivity of nitroaromatic explosives",
url = "https://hdl.handle.net/21.15107/rcub_cherry_5830"
}