Theoretical study of novel oxazine energetic compounds: Enthalpy of formation, detonation performance, and sensitivity

Abstract

16 energetic compounds containing oxadiazine ring (1–8, 1 N-8 N) were designed and the structure was optimized by DFT-B3LYP-D3 (BJ) method. The value of the density, enthalpy of formation, burst pressure, and impact sensitivity (IS) (h50 values) were calculated, and a feasible synthesis path was designed by additional condensation and dehydration etherification. The results showed that the oxadiazine ring in the designed compound has a nonplanar structure, which is a six-membered ring in a boat conformation. The enthalpy of formation (1673.20, 1504.68, 1629.22 kJ/mol) of compounds 3 N, 5 N, and 7 N, as well as the detonation performance (D: 8.75, 8.20, 8.46 km/s; p: 35.11, 30.01, 32.24 GPa) and impact sensitivity (h50: 46.80, 46.25, 40.07 cm) were better than that of the others, having the potential as energetic compounds. This research provides a certain theoretical basis for the efficient synthesis and application of such compounds.