| 苯为前驱体的稠环芳烃的自由基反应机理的量子化学研究 |
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| 引用本文： | 章日光,王宝俊,田亚峻,凌丽霞.苯为前驱体的稠环芳烃的自由基反应机理的量子化学研究[J].中国化学工程学报,2009,17(3):394-400. |
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| 作者姓名： | 章日光 王宝俊 田亚峻 凌丽霞 |
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| 作者单位： | 1. Key Laboratory of Coal Science and Technology (Taiyuan University of Technology), Ministry of Education and Shanxi Province, Taiyuan 030024, China;2. Key Laboratory of Multiphase Reactions, Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100190, China |
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| 基金项目： | 国家重点基础研究发展规划(973计划)，国家自然科学基金，山西省自然科学基金 |
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| 摘 要： | The free-radical growth mechanisms for the formation of polycyclic arenes (PCAs) were constructed based on the block unit of benzene, and were calculated by the quantum chemistry PM3 method. Two kinds of reaction paths are proposed and discussed. The calculation results show that the formation of PCAs is only controlled by the elimination of H atom from benzene, and the corresponding activation energy is 307.60 kJ•mol－1. H2 is only the ef-fluent gas in our proposed reaction mechanism, and the calculation results are in accord with the experimental facts.
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| 关 键 词： | benzene polycyclic arene mechanism quantum chemistry calculation |
| 收稿时间： | 13 October 2008 |
| 修稿时间： | 2008-10-13
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Quantum Chemistry Studies on the Free-radical Growth Mechanism of Polycyclic Arenes from Benzene Precursors |
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| ZHANG Riguang,WANG Baojun,TIAN Yajun,LING Lixia.Quantum Chemistry Studies on the Free-radical Growth Mechanism of Polycyclic Arenes from Benzene Precursors[J].Chinese Journal of Chemical Engineering,2009,17(3):394-400. |
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| Authors: | ZHANG Riguang WANG Baojun TIAN Yajun LING Lixia |
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| Affiliation: | 1. Key Laboratory of Coal Science and Technology (Taiyuan University of Technology), Ministry of Education and Shanxi Province, Taiyuan 030024, China;2. Key Laboratory of Multiphase Reactions, Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100190, China |
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| Abstract: | The free-radical growth mechanisms for the formation of polycyclic arenes (PCAs) were constructed based on the block unit of benzene, and were calculated by the quantum chemistry PM3 method. Two kinds of reaction paths are proposed and discussed. The calculation results show that the formation of PCAs is only controlled by the elimination of H atom from benzene, and the corresponding activation energy is 307.60 kJ·mol−1. H2 is only the effluent gas in our proposed reaction mechanism, and the calculation results are in accord with the experimental facts. |
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| Keywords: | benzene polycyclic arene mechanism quantum chemistry calculation |
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