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.

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