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/cm3 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.