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

章日光; 王宝俊; 田亚峻; 凌丽霞

doi:10.1016/S1004-9541(08)60222-0

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

Updated：2026-01-06

- 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
- 中国化学工程学报（英文版） 2009年17卷第3期页码：394-400
- Affiliations：
  
  1. Key Laboratory of Coal Science and Technology (Taiyuan University of Technology), Ministry of Education and Shanxi Province,Taiyuan,China,030024
  2. Key Laboratory of Multiphase Reactions, Institute of Process Engineering, Chinese Academy of Sciences,Beijing,China,100190
- Author bio：
- Funds：
  
  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)
- DOI：10.1016/S1004-9541(08)60222-0
  中图分类号：
- 纸质出版：2009
- Accepted：
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章日光, 王宝俊, 田亚峻, 等. Quantum Chemistry Studies on the Free-radical Growth Mechanism of Polycyclic Arenes from Benzene Precursors[J]. 中国化学工程学报（英文版）, 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.
章日光, 王宝俊, 田亚峻, 等. Quantum Chemistry Studies on the Free-radical Growth Mechanism of Polycyclic Arenes from Benzene Precursors[J]. 中国化学工程学报（英文版）, 2009,17(3):394-400. DOI： 10.1016/S1004-9541(08)60222-0.

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. DOI： 10.1016/S1004-9541(08)60222-0.

摘要

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

. H

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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