Computational investigation on HEDM of azoic and azoxy derivatives of DAF, FOX-7, TATB, ANPZ and LLM-105

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 (PD) 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-7's 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/cm3, the HOD is 5.66 kJ/g, the VD 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.