A quantitative relationship for the shock sensitivities of energetic compounds based on X–NO 2 (X = C, N, O) bond dissociation energy

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The ZPE-corrected X–NO 2 (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 ( P 98) is strongly related to the BDE ZPE indeed, and a polynomial correlation of ln( P 98) with the BDE ZPE has been established successfully at different density functional theory levels, which provides a method to address the shock sensitivity problem.