| 1,3,3-三硝基氮杂环丁烷的HONO消去反应机理的理论研究 |
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| 引用本文： | 赵清华,张绍文,李前树.1,3,3-三硝基氮杂环丁烷的HONO消去反应机理的理论研究[J].北京理工大学学报,2006,26(2):166-170. |
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| 作者姓名： | 赵清华 张绍文 李前树 |
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| 作者单位： | 北京理工大学,化学物理研究所,北京,100081;北京理工大学,化学物理研究所,北京,100081;北京理工大学,化学物理研究所,北京,100081 |
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| 摘 要： | 用密度泛函理论B3LYP/6-31 G(d, p)方法对1,3,3-三硝基氮杂环丁烷(TNAZ)的五中心消去反应机理进行了理论研究. 计算发现了两个不同的HONO消去反应途径,得到了这两个反应途径中反应物、过渡态和中间产物的平衡构型、谐振频率、能量及零点能. 计算结果表明两个HONO消去热分解途径可以相互竞争,并预测该途径是固体TNAZ热分解的重要途径之一.
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| 关 键 词： | TNAZ HONO 反应机理 密度泛函理论 |
| 文章编号： | 1001-0645(2006)02-0166-05 |
| 收稿时间： | 06 30 2005 12:00AM |
| 修稿时间： | 2005年6月30日 |
Density Function Theory Study on the Mechanisms of Decomposition of HONO Elimination Reactions of 1,3,3-Trinitroazetidine |
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| ZHAO Qing-hu,ZHANG Shao-wen and LI Qian-shu.Density Function Theory Study on the Mechanisms of Decomposition of HONO Elimination Reactions of 1,3,3-Trinitroazetidine[J].Journal of Beijing Institute of Technology(Natural Science Edition),2006,26(2):166-170. |
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| Authors: | ZHAO Qing-hu ZHANG Shao-wen and LI Qian-shu |
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| Institution: | The Institute for Chemical Physics, Beijing Institute of Technology, Beiiing 100081, China |
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| Abstract: | Decomposition mechanisms of HONO elimination reactions of 1,3,3-trinitroazetidine(TNAZ) are investigated using density function theory(DFT).Two difference HONO elimination channels are acquired.The structure,frequencies,energies and zero-point-energy of reactant,transition-states and intermediates are calculated using B3LYP/6-31 G(d,p)level of theory.The calculated barrier heights of HONO elimination reaction are close to the active energy of TNAZ decomposition in solid state.Two HONO elimination channels may compete with each other.The HONO elimination reaction paths are predicted to be important for the decomposition of TNAZ in solid state. |
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| Keywords: | TNAZ HONO decomposition mechanism DFT |
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