Structural Characteristics and Decomposition Mechanism of 1, 1′-Dimethyl-5,5′-Azotetrazole  

作　　者：王大喜 岳长涛 高金森 

机构地区：[1]State Key Laboratories of Heavy Oil Processing, University of Petroleum

出　　处：《Defence Technology（防务技术）》2006年第4期285-290,共6页Defence Technology

基　　金：Sponsored by National Basic Research Program of China Through the Grant ( 2004CB217802 );Educational Committee of Beijing(XK114140479)

摘　　要：The geometry and the potential curve of thermal decomposition for 1,1′dimethyl-5,5′-azotetraol (1-DMAT) are calculated by ab initio quantum chemistry method. The structural characteristics and decomposition mechanism are carefully studied. It is found that the terrazzo ring satisfies 4n+2 rule and it is a conjugated π-system for 1-DMAT. The azotetrazol has aromatic characteristic and its thermal decomposition can proceed in two steps: ring opening and separation N2. The activation energies of the two steps are 243.5kJ/mol and 64.01kJ/mol, respectively. The ring opening is the rate-controlling step.The geometry and the potential curve of thermal decomposition for 1, l＇dimethyl-5, 5＇-azotetraol （1-DMAT） are calculated by ab initio quantum chemistry method. The structural characteristics and decomposition mechanism are carefully studied, It is found that the terrazzo ring satisfies 4n ＋ 2 rule and it is a conjugated π-system for 1-DMAT. The azotetrazol has aromatic characteristic and its thermal decomposition can proceed in two steps： ring opening and separation N2. The activation energies of the two steps are 243.5 kJ/mol and 64.01 kJ/mol, respectively. The ring opening is the rate-controlling step.

关 键 词：1-DMAT 芳香族含能材料 1 1'-二甲基-5 5'-偶氮四唑 分解机制 结构特性 热稳定性 

分 类 号：O621.25[理学—有机化学]