C-NO2dissociation energies and surface electrostatic potential maxima in relation to the impact sensitivities of some nitroheterocyclic molecules

Abstract

A non-local density functional procedure (GAUSSIAN 92/DFT, BLYP, 6-31G**) has been used to compute the dissociation energies of the C-NO₂ bonds in five unsaturated nitroheterocyclic molecules. These show a definite correlation with the maxima of the surface electrostatic potentials above these bonds, which may explain why these potential maxima are one of the properties that appear in an earlier analytical representation of the measured impact sensitivies of nitroheterocyclic compounds.