Investigation of correlation between impact sensitivities and bond dissociation energies in some triazole energetic compounds

Abstract

In this article, density functional theory has been utilized to study on the correlation between impact sensitivities h 50% and the bond dissociation energies (BDEs) of nine triazole energetic explosives. By employing B3LYP and B3P86 method with the 6-311G** basis set, all the molecules have been fully optimized. The BDEs for removal of the NO2 group in these compounds have also been calculated at the same level. Computed results show that BDEs calculated by B3LYP method are all less than those by B3P86 method. The relationship between the impact sensitivities and the weakest C–NO2 bond dissociation energy (BDE) values have been investigated. The results indicate a good linear correlation between the impact sensitivity h 50% and the ratio (BDE/E) of the weakest BDE to the total energy E.