An ab Initio Study of High‐Energetic Trioxatriazinane Derivatives: Conformational Analysis, Nitrogen Inversion, Heats of Formation, Dissociation Reaction, and Dimerization

Abstract

High‐energetic materials belong to two main classes: propellants and explosives. The still rather unexplored family of 1,3,5,2,4,6‐trioxatriazinanes, N3O3R3, has a representative of each class. We have selected three compounds, R = H, R = CH3 and R = NO2, this last compound being known as TNTOTA, "trinitro‐trioxa‐triazinane". Of these compounds we have studied the conformational analysis, the nitrogen inversion, the heats of formation, and the dissociation reaction into the three monomers. In addition, the corresponding 1,3,2,4‐dioxadiazetidines (N2O2R2) have also been studied.