Modeling of explosives: 1,4,2,3,5,6-dioxatetrazinane as a new green energetic material with enhanced performance

Abstract Crystal structure prediction and characterization data have been computed for two novel carbon-free energetic compounds, namely 1,4,2,3,5,6-dioxatetrazinane (DOTZ) and its 2,5-dinitro derivative (DNDOTZ). Dynamic and mechanical stability of these crystalline materials at ambient pressure has been confirmed. Ab initio molecular dynamics simulations confirmed thermal stability of DOTZ at 298 K and of DNDOTZ at 77 K. A comprehensive spectral characterization (IR, Raman, UV/Vis, NMR) has been performed to provide information for future experimental identification. The parent molecule exhibits powerful detonation properties, which exceed those of most compounds hitherto obtained experimentally or predicted theoretically. Meanwhile, DNDOTZ is predicted to be an effective solid oxidant for common explosives with negative oxygen balance, such as TNT, TNB, DATB, and TATB. Such mixtures demonstrate better propulsive properties than corresponding mixtures of these explosives with gaseous oxygen. By virtue of its zero oxygen balance, the only detonation products of DOTZ are environmentally friendly molecular nitrogen and water. Therefore, this compound is of great potential interest for further energetic applications.