A multivariate relationship for the impact sensitivities of energetic N-nitrocompounds based on bond dissociation energy

The ZPE-corrected N-NO₂ bond dissociation energies (BDEs_ZPE) of a series of model N-nitrocompounds and typical energetic N-nitrocompounds have been calculated using density functional theory methods. Computed results show that using the 6-31G** basis set the UB3LYP calculated BDE_ZPE is similar to the B3PW91 but is less than the UB3P86 and that for both UB3P86 and UB3PW91 methods the 6-31G^** calculated BDE_ZPE is close to the 6-31++G^**. For the series of model N-nitrocompounds it is drawn from the NBO analysis that at the UB3LYP/6-31G^** level the order of BDE_ZPE is not only in line with that of bond order but also with that of the energy gap between N-NO₂ bond and antibond orbitals. For the typical energetic N-nitrocompounds the impact sensitivity is strongly related to the BDE_ZPE indeed, and based on the BDEs_ZPE calculated at different density functional theory levels this work has established a good multivariate correlation of impact sensitivity with molecular parameters, which provides a method to address the sensitivity problem.