环脲硝胺化合物的性能和电子结构之间的关系——Ⅳ.热分解研究  

Relationships Between Properties and Electronic Structure of Cyclourea Nitro-amine Compounds——Ⅳ. Study of Thermodecomposition

作　　者：席于烨[1] 蔡正千 王乃岩[1] 肖鹤鸣[2] 唐泽华[2] 俞马宏[2] 

机构地区：[1]华东工学院环境科学系 [2]华东工学院化学系,南京210014

出　　处：《分析化学》1991年第12期1387-1391,共5页Chinese Journal of Analytical Chemistry

基　　金：国家自然科学基金

摘　　要：主要用气相色谱(GC)、辅以差热-热重(DTA-TG)和红外(IR)分析法实测了环脲硝胺系列化合物的热解过程和产物。在H_2和N_2气氛中的热解初始及最高温度基本一致,气相分解产物也主要均为N_2O、NO_2、CO_2和H_2O等。用全略微分重叠(CNDO/2)分子轨道法计算了它们的电子结构,发现各基态分子中均以N-NO_2键的键级最小,支持了该键将优先断裂的热解引发机理。The thermal decomposition of a series of the title compounds has been detected by means of GC, DTA-TG and IR methods, respectively. Different atmospheres have no obvious effect upon the decomposition temperature and decomposition products of these compounds, The main gaseous products released during explosive decomposition are NO_2 , N_2O, CO_2 and H_2O. The electronic structures of the title compounds have been calculated by ScF-CNDO/2 method. The results show that the Mulliken bond order of N-NO_2 bond in each compound is the smallest. The initiation mechanism of thermodecomposition and explosion has been discussed.

关 键 词：环脲硝胺 热分解 气相色谱法 

分 类 号：O625.63[理学—有机化学]