Open AccessCOMPUTATIONAL 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
Author(s) -
Xinghui Jin,
Jianhua Zhou,
Shijie Wang,
Bingcheng Hu
Publication year - 2016
Publication title -
química nova
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.214
H-Index - 73
eISSN - 1678-7064
pISSN - 0100-4042
DOI - 10.5935/0100-4042.20160054
Subject(s) - octane , bicyclic molecule , computational chemistry , materials science , chemistry , polymer science , thermodynamics , physics , medicinal chemistry
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