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

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.