Abstract
Abstract : A nonlocal 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 explaln why these potential maxima are one of the properties that appear in an earlier analytical representation of the measured impact sensitivities of nitroheterocyclic compounds. jg
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