COMPUTATIONAL STUDY ON STRUCTURE AND PROPERTIES OF NEW ENERGETIC MATERIAL 3,7-BIS(DINITROMETHYLENE)-2,4,6,8-TETRANITRO-2,4,6,8-TETRAAZA-BICYCLO[3.3.0]OCTANE

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 P2(1)2(1)2(1) and the corresponding cell parameters are as follows: Z=4, a=22.03 angstrom, b=8.73 angstrom, c=8.42 angstrom, alpha=90 degrees, beta=90 degrees and gamma=90 degrees. 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 (Delta ELUMO-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.