A quantitative relationship for the shock sensitivities of energetic compounds based on X-NO₂ (X=C, N, O) bond dissociation energy

The ZPE-corrected X-NO₂ (X=C, N, O) bond dissociation energies (BDEs_ZPE) of 11 energetic nitrocompounds of different types have been calculated employing density functional theory methods. Computed results show that using the 6-31G** basis set the UB3LYP calculated BDE_ZPE is less than the UB3P86. For these typical energetic nitrocompounds the shock-initiated pressure (P₉₈) is strongly related to the BDE_ZPE indeed, and a polynomial correlation of ln(P₉₈) with the BDE_ZPE has been established successfully at different density functional theory levels, which provides a method to address the shock sensitivity problem.