Quantum Chemistry Studies on the Free-radical Growth Mechanism of Polycyclic Arenes from Benzene Precursors

›› 2009, Vol. 17 ›› Issue (3): 394-400.

Quantum Chemistry Studies on the Free-radical Growth Mechanism of Polycyclic Arenes from Benzene Precursors

章日光¹, 王宝俊¹, 田亚峻², 凌丽霞¹

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

收稿日期:2008-10-13 修回日期:2009-04-17 出版日期:2009-06-28 发布日期:2009-06-28
通讯作者: WANG Baojun,E-mail:wangbaojun@tyut.edu.cn
基金资助:
Supported by the National Basic Research Program of China (2005CB221203);the National Natural Science Foundation of China (20576087, 20776093, 50534070);the Natural Science Foundation of Shanxi Province (2006011022, 2009021015)

Quantum Chemistry Studies on the Free-radical Growth Mechanism of Polycyclic Arenes from Benzene Precursors

ZHANG Riguang¹, WANG Baojun¹, TIAN Yajun², LING Lixia¹

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

Received:2008-10-13 Revised:2009-04-17 Online:2009-06-28 Published:2009-06-28
Supported by:
Supported by the National Basic Research Program of China (2005CB221203);the National Natural Science Foundation of China (20576087, 20776093, 50534070);the Natural Science Foundation of Shanxi Province (2006011022, 2009021015)

摘要/Abstract

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 effluent gas in our proposed reaction mechanism, and the calculation results are in accord with the experimental facts.

关键词: benzene, polycyclic arene, mechanism, quantum chemistry calculation

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.

Key words: benzene, polycyclic arene, mechanism, quantum chemistry calculation

章日光, 王宝俊, 田亚峻, 凌丽霞. Quantum Chemistry Studies on the Free-radical Growth Mechanism of Polycyclic Arenes from Benzene Precursors[J]. , 2009, 17(3): 394-400.

ZHANG Riguang, WANG Baojun, TIAN Yajun, LING Lixia. Quantum Chemistry Studies on the Free-radical Growth Mechanism of Polycyclic Arenes from Benzene Precursors[J]. , 2009, 17(3): 394-400.

参考文献

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Quantum Chemistry Studies on the Free-radical Growth Mechanism of Polycyclic Arenes from Benzene Precursors

Quantum Chemistry Studies on the Free-radical Growth Mechanism of Polycyclic Arenes from Benzene Precursors

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