Correlation between the bond dissociation energies and impact sensitivities in nitramine and polynitro benzoate molecules with polynitro alkyl groupings

Abstract

The geometries of nine CHNO nitro-contained explosive molecules were fully optimized employing the B3LYP method of density functional theory with the 6-31G* basis set. The bond dissociation energy (BDE) for removal of the NO 2 group in nitroamine molecules with nitro alkyl, and benzoate with nitro alkyl were calculated at the same level. The calculational results of B3LYP/6-31G* and B3P86/6-311G* levels showed that the strength of C–NO 2 is weaker than that of N–NO 2 bond in nitroamine molecules with nitro alkyl. The weakest bond is the C–NO 2 in these computed molecules. The relationship between the impact sensitivities and the weakest C–NO 2 bond dissociation energy values was examined. The results indicate a nearly linear correlation between the impact sensitivity and the ratio of the BDE value to the molecular total energy.