Relationship between the Bond Dissociation Energies and Impact Sensitivities of Some Nitro‐Explosives

The bond dissociation energy (BDE) for removal of the NO₂ group for eleven CHNO nitro‐containing explosive molecules is studied to find its correlation with impact sensitivity. The BDE for removal of the NO₂ group in nitroaromatic molecules with nitro alkyl, and esters with nitro alkyl, is calculated using the B3LYP method of Density Functional Theory with the 6‐31G* basis set. The relationship between the impact sensitivities and the weakest C‐NO₂ bond dissociation energy values is examined. The results indicate a nearly linear correlation between the impact sensitivity and the ratio of the BDE value to the total molecular energy.