Theoretical study of the influence of aromatic system size on the sensitivity of nitroaromatic explosives

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