Assessment of the effect of N-oxide group in a new high-performance energetic tetrazine derivative on its physicochemical and thermodynamic properties, sensitivity, and combustion and detonation performance

This work uses density functional theory and suitable predictive methods to assess the effect of N-oxide group in 1,2-bis(6-nitro-1,2,4,5-tetrazin-3-yl)diazene 1-oxide as a new heterocycle-based high performance tetrazine explosive and its thermophysical and performance properties. Important properties include: physicochemical properties, thermodynamic properties, combustion performance, detonation performance, and sensitivity to external stimuli. The predicted properties of the new compound are compared with those of related compounds 3,3'-diazene-1,2-diylbis(6-nitro-1,2,4,5-tetrazine) and 6,6'-diazene-1,2-diylbis(1,2,4,5-tetrazin-3-amine), as well as two wellknown explosives – 2,4,6-trinitrotoluene, as a melt castable explosive, and 1,3,5,7-tetranitrooctahydro-1,3,5,7-tetrazocine, as a highperformance explosive. It was shown that introducing N-oxide into a heterocycle-substituted diazene can improve its crystal density, specific impulse, heat of detonation, velocity of detonation, and detonation pressure and power. The presence of N-oxide has larger effect in increasing sensitivity with respect to impact than heat sensitivity.