Quantum Chemistry Studies on the Free-radical Growth Mechanism of Polycyclic Arenes from Benzene Precursors
文献类型：期刊论文
| 作者 | Zhang Riguang1; Wang Baojun1; Tian Yajun2; Ling Lixia1 |
| 刊名 | CHINESE JOURNAL OF CHEMICAL ENGINEERING
 |
| 出版日期 | 2009-06-01 |
| 卷号 | 17期号:3页码:394-400 |
| 关键词 | benzene polycyclic arene mechanism quantum chemistry calculation |
| ISSN号 | 1004-9541 |
| 通讯作者 | Tian, YJ |
| 英文摘要 | 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). H(2) is only the effluent gas in our proposed reaction mechanism, and the calculation results are in accord with the experimental facts. |
| WOS标题词 | Science & Technology ; Technology |
| 类目[WOS] | Engineering, Chemical |
| 研究领域[WOS] | Engineering |
| 关键词[WOS] | CARBON NANOTUBES ; DFT ; HYDROCARBONS ; MOLECULES ; FLAMES |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000267682900006 |
| 公开日期 | 2013-12-09 |
| 版本 | 出版稿 |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/6655]  |
| 专题 | 过程工程研究所_多相复杂系统国家重点实验室 |
| 作者单位 | 1.Taiyuan Univ Technol, Minist Educ & Shanxi Prov, Key Lab Coal Sci & Technol, Taiyuan 030024, Peoples R China 2.Chinese Acad Sci, Inst Proc Engn, Key Lab Multiphase React, Beijing 100190, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhang Riguang,Wang Baojun,Tian Yajun,et al. 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. |
| APA | Zhang Riguang,Wang Baojun,Tian Yajun,&Ling Lixia.(2009).Quantum Chemistry Studies on the Free-radical Growth Mechanism of Polycyclic Arenes from Benzene Precursors.CHINESE JOURNAL OF CHEMICAL ENGINEERING,17(3),394-400. |
| MLA | Zhang Riguang,et al."Quantum Chemistry Studies on the Free-radical Growth Mechanism of Polycyclic Arenes from Benzene Precursors".CHINESE JOURNAL OF CHEMICAL ENGINEERING 17.3(2009):394-400. |
入库方式： OAI收割
来源：过程工程研究所
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