1,1'-二氧基-5,5'-联四唑双三氨基胍盐合成及其分子构型和爆轰性能的量子化学预估

Synthesis,Structure and Detonation Performance of Triaminoguanidinium 5,5'-bistetrazole-1,1'-diolate salt

以乙二醛和盐酸胍等为原料,制备一种新的含能离子盐—1,1'-二氧基-5,5'-联四唑双三氨基胍盐,采用红外光谱、元素分析、核磁共振波谱对其结构进行了表征,运用密度泛函理论(DFT)方法,在B3LYP/6-31+G**水平下计算得到该化合物的几何结构、前线轨道能量;测试该化合物的密度为1.78 g/cm3,基于Bron-Haber能量循环设计等键反应并通过Kamlet-Jacobs公式预测该化合物的生成热、爆速、爆压分别为710.5 k J/mol、9.01 km/s、34.88 GPa.

A new energetic ionic salt--triaminoguanidinium 5,5＇-bistetrazole-1,1 ＇-diolate salt is synthe- sized based on glyoxal and guanidine hydrochloride. The structure of triaminoguanidinium 5,5＇-bistet- razole-1,1 ＇-diolate salt is characterized by using FT-IR, ^1H NMR, ^13 C ｜^1H｜ f NMR spectra and elemental analyses. Its optimized structure,IR spectrum and thermodynamic parameters are obtained at the DFT- B3 LYP/6-31 ＋ G ＊ ＊ theoretical level. Its detonation properties and thermal decomposition are also predicted by the formula of Kamlet-Jacobs. The results show that the density, heat of formation, detonation velocity and detonation pressure are 1.78 g/cm^3 ,710 kJ/mol, 9.01 km/s and 34.88 GPa,respectively.