Density functional theory of 6,6′-diamino-oxidation of Azo-1,2,4,5-tetrazine-1, 1′, 5,5′ -4-oxide compound

DAATO5 is studied on theoretical level. The optimized molecular structure and infrared vibrational spectra of DAATO5 were obtained using density functional theory(DFT) at B3LYP/6-31G* level. The accurate heat of formation 713kJ/mol of DAATO5 was obtained via isodesmic reaction. Based on the calculated density, the detonation performances were predicted by the Kamlet-Jacobs equation. The results show that DAATO5 meets the requirements of HEDM with density of 1. 904g/cm³, detonation velocity of 9. 33km/s and detonation pressure of 39. 9GPa, founding that the N-oxidation reaction not only can increase the oxygen balance of DAAT, also can greatly improve the chemical properties (such as density, detonation velocity and detonation pressure) of these compound.