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.

Keywords: Dissociation Reaction; Explosives; Heats of Formation; Propellants; Trioxatriazinanes.