RELATIONSHIPS BETWEEN IMPACT SENSITIVITIES AND MOLECULAR-SURFACE ELECTROSTATIC POTENTIALS OF NITROAROMATIC AND NITROHETEROCYCLIC MOLECULES

For two classes of molecules that are stabilized by the delocalization of electronic charge, nitroaromatics and nitroheterocycles, we have s hown that their measured impact sensitivities can be related quantitat ively to the degrees of internal charge separation and the presence of strongly positive electrostatic potential maxima on their molecular s urfaces. These latter properties have been obtained through ab initio HF/STO-5G and HF/6-31G* calculations. We suggest that a key factor in determining the impact sensitivities of these compounds may be the ex tent to which the stabilizing effect of charge delocalization has been counteracted.