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.

中文翻译：

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3-Nitro-4-(tetrazol-5-yl) furazan：理论计算、合成和性能†

Gaussian 09首次计算了3-nitro-4-(tetrazol-5-yl)furazan(NTZF)的合成机理，并在理论设计的基础上成功合成了NTZF。首先合成了其离子盐(RbNTZF和CsNTZF)，并通过单晶X射线衍射对其进行了研究。采用TG-DSC研究了NTZF的热稳定性，并计算了热分解动力学数据。测量 NTZF 的灵敏度。计算了NTZF的地层热、爆速( D )和爆压( P )。NTZF 对冲击和摩擦不敏感（冲击 > 40 J，摩擦 > 360 J）并且具有更高的爆速和压力（D = 7.838 km s ^-1 , P= 27.32 GPa) 与 TNT ( D = 6881 ms ^-1 , P = 19.5 GPa) 相比。NTZF具有适当的灵敏度和爆轰性能，因此可用作低炸药和产气剂。