The IR spectrum, crystal structure, electronic structure, thermodynamic properties, heat of formation and detonation properties of a new polynitro heterocyclic energetic material 3,7-bis(dinitromethylene)-2,4,6,8-tetranitro-2,4,6,8-tetraazabicyclo[3.3.0]octane were investigated theoretically. The calculated results show that this compound has a centrosymmetric structure and the molecular packing prediction indicates that the crystalline packing of the title compound is P212121 and the corresponding cell parameters are as follows: Z=4, a= 22.03 Å, b=8.73 Å, c=8.42 Å, Ꮁ=90°, β=90° and γ=90°. Based on the high positive heat of formation (HOF, 740.4 kJ mol-1), excellent detonation properties (detonation velocity D, 9.77 km s−1; detonation pressure P, 45.9 GPa), energy gap (ΔELUMO-HOMO) 4.19 eV and the molecular electrostatic potentials (MEP), it is predicted that 3,7-bis(dinitromethylene)-2,4,6,8-tetranitro-2,4,6,8-tetraazabicyclo[3.3.0] octane could be may be a superior high-energy density compound (HEDC) to RDX and HMX.
Keywords:
density functional theory; heat of formation; energetic properties; electronic structure; crystal structure
