Studies of Quantum Chemistry of Structure and Properties of 3,7-Bis (nitroimino)-2,4,6,8-tetranitro-2,4,6,8-tetraazabicyclo [3.3.0]octane

A novel high energetic density compound of 3,7-bis (nitroimino)-2,4,6,8-tetranitro-2, 4, 6,8-tetraazabicyclo [3.3.0] octane(HNGG) was designed. The stable geometry of the compound was completely optimized at the B3LYP/6-31G(d,p) theoretical level of density functional theory(DFT) and the IR spectrum was obtained. The bond dissociation energy(BDE) of the thermolysis initiation bond N7-N22 was calculated and BDE value was 91.47 kJ/mol. The heat of formation of 1219.94 kJ/mol and theoretical density of 2.16 g/cm(3) were obtained via isodesmic reaction and Monte-Carlo method, respectively. Based on the theoretical density, the formula of Kamlet-Jacobs was used to predict the detonation properties. The results show that HNGG meets the requirements of high energetic materials with detonation velocity of 10.43 km/s, detonation pressure of 53.44 GPa and detonation heat of 7407.84 J/g. In addition, synthetic route of HNGG was also designed.