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

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(英文)

作　　者：章日光 王宝俊 田亚峻 凌丽霞 

机构地区：[1]Key Laboratory of Coal Science and Technology (Taiyuan University of Technology), Ministry of Education and Shanxi Province [2]Key Laboratory of Multiphase Reactions,Institute of Process Engineering,Chinese Academy of Sciences

出　　处：《Chinese Journal of Chemical Engineering》2009年第3期394-400,共7页中国化学工程学报（英文版）

基　　金：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：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.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.

关 键 词：BENZENE polycyclic arene mechanism quantum chemistry calculation 

分 类 号：O621.1[理学—有机化学]