Synthesis and Theoretical Studies of a New High Explosive, N,N,-Bis(3-aminofurazan-4-yl)-4,4´-diamino- 2,2´,3,3´,5,5´,6,6´-octanitroazobenzene

A new high energy, low sensitivity material N,N,-bis(3-aminofurazan4-yl)-4,4 -diamino-2,2 ,3,3 ,5,5 ,6,6 -octanitroazobenzene (BAFDAONAB) was synthesized from 4-chlorobenzoic acid and diaminofurazan. The structure of BAFDAONAB was characterized by FT-IR, NMR and Elemental Analyses and its purity was determined by HPLC. The optimized structure and thermodynamic parameters were obtained at the DFTB3LYP/6-31+G** theoretical level. Its detonation properties were also predicted by the formulae of Kamlet-Jacobs and the Monte-Carlo method. The results show that the density, heat of formation, detonation velocity, detonation pressure, impact sensitivity and purity were 1.93 g/cm3, 4487.44 kJ/mol, 9.01 km/s, 35.03 GPa, 63 cm and 99.3%, respectively. In addition, the compound was an insensitive high explosive which could meet the requirements of high energetic materials.