Theoretical investigation on crystal structure, detonation performance and thermal stability of a high density cage hexanitrohexaazaisowurtzitane derivative

Density functional theory calculations were performed to study the new polynitro cage compound with the similar framework of HNIW. IR spectrum, heat of formation and thermodynamic properties were predicted. The bond dissociation energies and bond orders for the weakest bonds were analysed to investigate the thermal stability of the title compound. The detonation and pressure were evaluated by using the Kamlet–Jacobs equations based on the theoretical density and condensed HOFs. In addition, the results show that there exists an essentially linear relationship between the WBIs of N–NO2 bonds and the charges –QNO2 on the nitro groups. The crystal structure obtained by molecular mechanics belongs to P21/C space group, with lattice parameters Z = 4, a = 12.3421 A, b = 24.6849 A, c = 20.4912 A, ρ = 1.896 g cm − 3. The designed compound has high thermal stability and good detonation properties and is a promising high energy density compound.