3-Nitro-4-(tetrazol-5-yl) furazan: Theoretical calculations, synthesis and performance

The synthesis mechanism of 3-nitro-4-(tetrazol-5-yl)furazan (NTZF) was calculated by Gaussian 09 for the first time, and NTZF was successfully synthesized based on the theoretical design. Its ionic salts (RbNTZF and CsNTZF) were synthesized and studied by single-crystal X-ray diffraction firstly. The thermal stability of NTZF was investigated by TG-DSC and the kinetic data of thermal decomposition were calculated. The sensitivity of NTZF was measured. The formation heat, detonation velocity (D) and detonation pressure (P) of NTZF were calculated. NTZF is insensitive to impact and friction (impact > 40 J, friction > 360 J) and has higher detonation velocity and pressure (D = 7.838 km s^-1, P = 27.32 GPa) compared to TNT (D = 6881 m s^-1, P = 19.5 GPa). NTZF has appropriate sensitivity and detonation performance, so it can be used as a low explosive and gas generant.