期刊论文详细信息
Química Nova
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
Jin, Xinghui1  Zhou, Jianhua1  Hu, Bingcheng1  Nanjing University of Science and Technology, Nanjing, China1  Qilu University of Technology, Jinan, China1  Wang, Shijie1 
关键词:  density functional theory;    heat of formation;    energetic properties;    electronic structure;    crystal structure;   
DOI  :  10.5935/0100-4042.20160054
学科分类:化学(综合)
来源: Sociedade Brasileira de Quimica
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【 摘 要 】

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.

【 授权许可】

Unknown   

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