1,2,3-三氨基胍二硝基胍盐的合成与量子化学研究

Synthesis and Theoretical Studies of 1,2,3-Triaminoguanidinium Dinitroguanidinate Salt

以1,2,3-三氨基胍盐酸盐和二硝基胍为原料,制备了一种新型含能离子盐1,2,3-三氨基胍二硝基胍盐,并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**水平下计算得到了该盐的几何结构、自然原子电荷分布、前线轨道能量及红外光谱,同时计算了热容、焓及熵等热力学参数,并分析了这些参数和温度之间的函数关系;利用Born-Haber循环求得该化合物的生成热为150.54 kJ/mol;利用Monte-Carlo方法预测了该化合物的理论密度为1.56 g/cm3;基于以上数据进一步计算得到该化合物的爆速为7.81 km/s,爆压为24.74 GPa.

A new energetic ionic salt 1,2,3-triaminoguanidinium dinitroguanidinate salt was synthesized based on 1,2,3-triaminoguanidinium hydrochloride and dinitroguanidine. The optimized structure, IR spec- trum and thermodynamic parameters were obtained at the DFT-B3LYP/6-31 ＋G ＊ ＊ theoretical level. Its detona- tion properties were also predicted by the formula of Kamlet-Jacobs. The results show that the density, heat of formation, detonation velocity and detonation pressure are 1.56 g/cm3, 150. 54 kJ/mol, 7.81 km/s and 24.74 GPa, respectively.