| Structural Characteristics and Decomposition Mechanism of 2, 2＂-Dimethyl-5, 5＇-Azotetrazole |
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| 引用本文： | 王大喜,岳长涛,高金森.Structural Characteristics and Decomposition Mechanism of 2, 2＂-Dimethyl-5, 5＇-Azotetrazole[J].兵工学报(英文版),2006,2(4):291-296. |
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| 作者姓名： | 王大喜 岳长涛 高金森 |
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| 作者单位： | State Key Laboratories of Heavy Oil Processing, University of Petroleum, Beijing 102200, China |
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| 基金项目： | National Basic Research Program of China Through the Grant（2004CB217802） ; Educational Committee of Beijing（XK114140479） |
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| 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 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.
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| 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 |
| 文章编号： | 1673-002X（2006）04-0291-06 |
| 收稿时间： | 2006-06-22 |
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