Structural Characteristics and Decomposition Mechanism of 2,2′-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291-296,共6页Defence Technology

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

摘　　要：The geometry and the potential curve of thermal decomposition for 2,2′dimethyl-5,5′-azotetraol (2-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-systems for 2-DMAT. The azotetrazol has aromaic characteristic and its thermal decomposition can proceed in two steps: ring opening and N2 separation. The activation energies of the two steps are 152.3kJ/mol and 44.67kJ/mol respectively. The ring opening is the rate-controlling step.The geometry and the potential curve of thermal decomposition for 2, 2＇ dimethyl-5, 5＇-azotetraol （2-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-systems for 2 DMAT, The azotetrazol has aromaic characteristic and its thermal decomposition can proceed in two steps： ring opening and N2 separation, The activation energies of the two steps are 152.3 kJ/mol and 44.67 kJ/mol respectively. The ring opening is the rate-controlling step.

关 键 词：2-DMAT 芳香族含能材料 2 2'-二甲基-5 5'-偶氮四唑 分解机制 结构特性 热稳定性 

分 类 号：O626.28[理学—有机化学]