Abstract:Furoxan has been extensively studied for its high energy due to its potential "nitro" fragment, but its relatively poor stability limits practical applications. A novel energetic compound, 3,3'-(1,2,5-oxadiazole-3,4-diyl)bis(1,2,4-oxadiazol-5-amine) (1), was synthesized from dicyanofuroxan via a three-step procedure involving reduction, oximation, and cyclization-dehydration. Subsequent nitration afforded 3-(4-(5-amino-1,2,4-oxadiazol-3-yl)-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5(4H)-one (2). The structures of both compounds were confirmed by nuclear magnetic resonance (NMR) spectroscopy, elemental analysis (EA), and infrared (IR) spectroscopy. Single-crystal X-ray diffraction analyses revealed that compound 1 crystallizes in the orthorhombic space group Pbcn with Z = 4 and a crystal density of 1.825 g·cm?3, whereas the trihydrate of compound 2·3H?O crystallizes in the triclinic space group P?1 with Z = 2 and a density of 1.641 g·cm?3. Both compounds exhibit high insensitivity to mechanical stimuli, with impact sensitivities > 40 J and friction sensitivities > 360 N. Their calculated detonation velocities (7921 m·s?1 for 1 and 7660 m·s?1 for 2) and detonation pressures (22.4 GPa for 1 and 20.5 GPa for 2) are superior to those of TNT (6881 m·s?1, 19.5 GPa).