Theoretical study of the influence of halogen substituents on sensitivity of polycyclic nitroaromatic explosives

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.