Relationships for the impact sensitivities of energetic C-nitro compounds based on bond dissociation energy

The ZPE-corrected C - NO₂ bond dissociation energies (BDESZPE) of a series of model C-nitro compounds and 26 energetic C-nitro compounds have been calculated using density functional theory methods. Computed results show that for C-nitro compounds the UB3LYP calculated BDE_ZPE is less than the UB3P86 using the 6-3IG** basis set, and the UB3P86 BDE _ZPE changes slightly with the basis set varying from. 6-31.G** to 6-31++G**. For the series of model C-nitro compounds with different chemical skeletons, it is drawn from NBO analysis that the order of BDE_ZPE is not only in line with that of the NAO bond order but also with that of the energy gap between C - NO₂ bonding and antibonding orbitais, it is found that for the energetic C-nitro compounds whose drop energies (Es_dr) are below 24.5 J a good linear correlation exists between E_dr and BDE_ZPE, implying that these compounds ignite through the C - NO₂ dissociation mechanism. After excluding the so-called trinitrotoluene mechanism compounds, a polynomial correlation of In(E_dr) with the BDE_ZPE calculated at density functional theory levels has been established successfully for the 18 C - NO₂ dissociation energetic C-nitro compounds.