Abstract:3-(5′-Amino-3′-diazenyl-1′,2′,4′-oxadiazol)-5-one-1,2,4-oxadiazol (BAKIF) and 3,3′-azo-1,2,4-oxadiazol-5,5′-dione (BDKIF) were synthesized respectively via three step reactions of cyclization, coupling and nitrification using sodium dicyanamide as raw material. The single crystals of BAKIF and BDKIF were obtained by solvent evaporation method from methanol. Their crystal structures were characterized by X-ray single-crystal diffraction technique. Their thermal stabilities were studied by DSC-TG. Their detonation performances were predicted by EXPLO5. The results show that the crystal density of BAKIF·2H2O molecule is 1.645 g·cm-3 at 173 K. The crystal belongs to orthorhombic system, space group P212121 with cell parameters of a=4.6661(4) Å, b=13.5836(10) Å, c=14.8537(10) Å, V=941.46(12) Å3, Z=4， μ=0.149 mm-1, F(000)＝480. The crystal density of BDKIF molecule is 1.708 g·cm-3 at 173 K. The crystal belongs to trigonal system, space group R-3 with cell parameters of a=20.4183(12) Å, b=20.4183(12) Å， c=4.8017(7) Å, V=1733.7(3) Å3, Z=9, μ=0.153 mm-1, F(000)＝900. The exothermic peak temperature of BAKIF and BDKIF at 5 ℃·min-1 is 290.01 ℃ and 149.75 ℃, respectively. Theoretical detonation velocity and theoretical detonation pressure are 7292 m·s-1 and 21.5 GPa for BAKIF, and 7363 m·s-1 and 20.7 GPa for BDKIF, which are superior to those of TNT. Considering that they are potential insensitive energetic materials.
