4-氨基-1,2,4-三氮唑二硝基胍盐的合成及量子化学研究  

Synthesis and Quantum Chemical Studies of 4-Amion-1,2,4-Triazole Dinitroguanidium

作　　者：金兴辉[1] 胡炳成[1] 贾欢庆[1] 刘祖亮[1] 吕春绪[1] 

机构地区：[1]南京理工大学化工学院,江苏南京210094

出　　处：《火炸药学报》2013年第6期15-19,共5页Chinese Journal of Explosives & Propellants

基　　金：国家自然科学基金-中国工程物理研究院联合基金资助(11076017)

摘　　要：以二硝基胍和4-氨基-1,2,4-三氮唑为原料,经中和反应制备了一种新型含能离子盐-4-氨基-1,2,4-三氮唑二硝基胍盐并对其结构进行了表征。运用密度泛函理论(DFT),在B3LYP/6-31+G**理论水平下,计算了该含能离子盐的几何结构、红外光谱、热力学参数(比热容、焓、熵)及这些参数和温度之间的函数关系。用Monte-Carlo方法,Born-Haber循环和Kamlet-Jacobs公式估算了该离子盐的理论密度、生成热、爆速和爆压。结果表明,该离子盐的理论密度、生成热、爆速和爆压分别为1.72g/cm3、313.92kJ/mol、8.15km/s和28.53GPa。A new energetic ionic salt,4-amion-1,2,4-triazole dinitroguanidium,was prepared via neutralization reaction using 4-amino-1,2,4-triazol and dinitroguanidine as raw materials.Its structure was characterized.The geometry,infrared spectrum and thermodynamic parameters （specific heat capacity,enthalpy and entropy） and function relation between these parameters and temperature of the energetic ionic salt were calculated at the B3LYP/6-31 ＋G＊＊ level using density functional theory （DFT）.The theoretical density,enthalpy of formation,detonation velocity and detonation pressure of the ionic salt were estimated using Monte-Carlo method,Born-Haber cycle and Kamlet-Jacobs formulae,respectively.The results show that theoretical density,enthalpy of formation,detonation velocity and detonation pressure of the ionic salt were 1.72 g/cm3,313.92 kJ/mol,8.15 km/s and 28.53 GPa,respectively.

关 键 词：有机化学 4-氨基-1 2 4-三氮唑 二硝基胍 含能离子盐 密度泛函理论 

分 类 号：TJ55[兵器科学与技术—军事化学与烟火技术] O629.6[理学—有机化学]