Theoretical Studies on Amino- and Methyl-Substituted Trinitrodiazoles

Different amino- and methyl-trinitrodiazoles have been considered as potential candidates for high explosives by quantum chemical treatment. Geometric and electronic structures, band gap, thermodynamic properties, crystal density, and detonation properties have been studied using density functional theory (DFT) at the B3LYP/aug-cc-pVDZ level. Presumably the relative positions of methyl or amino group and nitro groups in the trinitrodiazole determines the stability, sensitivity, and crystal density and thus detonation performance. The chemical energy of explosion (1.35 to 1.47 kcal/g), density (1.93 g/cm3), detonation velocity (9.0 to 9.30 km/s), and detonation pressure (38 to 40.10 GPa) of aminotrinitrodiazoles are comparable to 1,3,5-trinitro-1,3,5-triazinane (RDX) and 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX).