Effects of strongly electron-attracting components on molecular surface electrostatic potentials: application to predicting impact sensitivities of energetic molecules

Abstract

The patterns of the computed electrostatic potentials on the surfaces of molecules in general are contrasted to the subset having several strongly electron-attracting components, focusing in particular upon nitro/aza systems. While the regions of positive potential are almost universally more extensive in area, in the subset they are also stronger than the negative, contrary to the usual situation. The internal charge separation in the molecule, as measured by the average deviation of the surface potential, level off and may even decrease. This atypical imbalance between stronger positive regions and weaker negative ones can be related quantitatively to the sensitivities towards impact of three classes of energetic molecule: nitroaromatics, nitramines and nitroheterocycles.