期刊
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
卷 728, 期 1-3, 页码 129-134出版社
ELSEVIER
DOI: 10.1016/j.theochem.2005.04.007
关键词
1,1'-diamino-2,2,2',2'-tetranitro-1,1-azoethylene; HEDM; heat of formation; heat of detonation; crystal density; detonation velocity and pressure; relative specific impulse; computational investigation
Crystal densities, heats of formation (HOF) in gas phase, relative specific impulses (RIs) vs. octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX), heats of detonation (HOD), detonation velocities (VD) and pressures (P-D) of azoic and azoxy derivatives of 3,4-diaminofuran (DAF), 1,1-diamino-2,2-dinitroethylene (FOX-7), 1,3,5-triamino-2,4,6-trinitro-benzene (TATB), 2,6-diamino-3,5-dinitropyrazine (ANPZ) and 2,6-diamino-3,5-dinitropyrazine-1-oxide (LLM-105) were calculated by quantum chemistry, molecular mechanics and Monte Carlo methods to design new high energy density materials (HEDM). The stabilities of FOX-Ts derivatives were discussed using bond lengths, natural bond orbital (NBO) and nitro group net charge analyses. 1,1'-diamino-2,2,2,2-tetranitro-1,1'-azoethylene (M1) was recommended to be very promising energetic materials for its good stability and excellent detonation properties: the HOF is 648.6 kJ/mol, the crystal density is 1.95 g/cm(3), the HOD is 5.66 kJ/g, the V-D is 9.68 km/s, the PD is 43.42 GPa and the RIs is 1.077. Furthermore, the probability to synthesize the derivatives directly by the basic compounds was evaluated by Fukui function calculation on nitrogen atoms on the amino groups in these basic compounds. As a result, only DAF can directly and easily react with single-electron oxidant and another way to synthesize M1 should be considered. (c) 2005 Elsevier B.V. All rights reserved.
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