Assessment of N-oxide in a new high performance energetic tetrazine derivative on its physical, thermodynamic, sensitivity combustion and detonation performance

Abstract

This work uses density functional theory (DFT) and suitable predictive methods to assess the effect of N-oxide in 1,2-bis(6-nitro-1,2,4,5-tetrazine-3-yl)diazene 1-oxide as a new heterocycle-based high performance tetrazine explosive in its thermophysical and performance properties. Important prperties are investigated, which include: (i) Physical properties: crystal density and melting point; (ii) Thermodynamic properties: condensed phase heat of formation, enthalpy of fusion, Gibbs energy of formation; (iii) Combustion performance: specific impulse; (iv) Detonation performance: velocity of detonation, detonation pressure, heat of detonation and power; (v) Sensitivity to external stimuli: impact sensivity and deflagration temperature. The predicted properties of the new compound are compared with related compound 2-bis(6-nitro-1,2,4,5-tetrazin-3-yl)diazene as well as two well-known explosives 2,4,6-Trinitro toluene (TNT), as a melt-castable explosive, and octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX), as a high performance explosive. It will be shown that introducing N-oxide in 1,2-bis(6-nitro-1,2,4,5-tetrazin-3-yl)diazene 1-oxide can improve its crystal density, specific impulse, heat of detonation, velocity of detonation, detonation pressure and power. The presence of N-oxide has larger effect in increasing sensitivity with respect to impact than heat sensitivity.