基于吡唑[1,5-d]四唑稠环骨架的含能盐设计、合成与性能OA

Two energetic salts based on the pyrazolo[1,5-d]tetrazole fused skeleton,namely 6-azido-7-nitropyrazolo[1,5-d]tet-razolium ammonium salt(4)and 6-amino-7-nitropyrazolo[1,5-d]tetrazolium hydrazinium salt(5),were synthesized via a three-step reaction using 4,6-dichloro-5-nitropyrimidine as the starting material.Their chemical structures were fully confirmed by Fourier transform infrared(FT-IR)spectroscopy,nuclear magnetic resonance(¹H NMR,¹³C NMR)spectroscopy,elemental analysis,and X-ray single-crystal diffraction.The results indicate that the addition of aqueous ammonia and hydrazine hydrate promotes the in-situ cyclization of the ortho-azido group in 3,5-diazido-4-nitropyrazole(3),thereby constructing the pyrazolo-tetrazole fused skeleton.Concurrently,hydrazine hydrate reduces the azido group not involved in the cyclization to an amino group.Based on calculations using the Gaussian 16 program,the formation enthalpies of compounds 4 and 5 are 666.0 kJ·mol-1 and 461.9 kJ·mol-1,respectively.The detonation velocities(D)and detonation pressures(p)calculated by the EXPLO 5 software are 8617 m·s-1 and 28.8 GPa for compound 4,and 8789 m·s-1 and 28.4 GPa for compound 5.According to the BAM standard test methods,the impact sensitivities(IS)of compounds 4 and 5 are determined to be 1 J and 10 J,while their friction sensitivities(FS)are 5 N and 120 N,respectively.