LAUSR

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.