Theoretical Study of 5,8-Dinitro-5,6,7,8-tetrahydrotetrazolo [1,5-b][1,2,4]triazine (DNTzTr)

The structure and properties of 5,8-Dinitro-5,6,7,8-tetrahydrotetrazolo[1 ,5-b][1 ,2,4]triazine (DNTzTr)were inves-tigated by using quantum chemistry methods.The optimized geometry and electronic density,IR and NMR spectrum data were cal-culated for inspecting the electronic structure properties and nature of chemical bonds at B3LYP/6-311 +G(2d)level.The critical macroscopic properties such as density,enthalpy of formation and detonation performance have been also predicted.The results show that the enthalpy of formation and density of DNTzTr are 497.64kJ/mol and 1.82g/cm3 ,respectively.The detonation velocity and pressure are 8.73km/s and 33.97GPa,respectively.It possesses good detonation properties and can be the potential energetic material.