Energetic 1,5-diamino-4H-tetrazolium nitro-substituted azolates

1,5-Diaminotetrazole (DAT) is a fascinating component in the construction of high-energy-density materials because of its extremely high nitrogen content (similar to 84%). Three DAT nitro-substituted azolate salts were synthesized and fully characterized by IR, NMR, elemental analysis, thermal stability, phase behavior, and density. 1,5-Diamino-4H-tetrazolium 5-nitrotetrazolate salt (2) crystallizes in the orthorhombic system Pbca. The detonation pressure (P) values calculated for these salts range from 28.05 to 29.88 GPa, and the detonation velocities (D) from 8343 to 8655 m s(-1), which make them competitive energetic materials. Each of the compounds has an oxygen balance approaching zero (-23.8 to -33.5%). Their impact sensitivities were determined. The salts were compared using natural bond orbital (NBO) analysis of the nitro-substituted azolate anions. These CHNO-explosives, DAT nitro-substituted azolate salts, are potential green energetic materials which are obtained via a straightforward synthetic route.