Energetic tetrazoles and their rare 2N-oxides: investigation of thermochemical properties†

Abstract

Based on the models of predicted crystal packings of salts for nitro and trinitro-substituted tetrazoles using the author's approach of lattice energy mixing, their formation enthalpies were obtained. It was shown that the transition to N-oxides slightly (21–25 kJ mol⁻¹) reduces the formation enthalpy, but can greatly increase the density characteristics. An analysis was carried out to compare the thermochemical characteristics of salts obtained on the basis of crystal packings of calculated and experimental X-ray structural data. The obtained anionic contributions of tetrazoles can be used for calculations of various salts using the additive method.