| Quantum Chemistry Studies on the Free-radical Growth Mechanism of Polycyclic Arenes from Benzene Precursors | |
| Zhang Riguang1; Wang Baojun1; Tian Yajun2; Ling Lixia1; Tian, YJ | |
| 2009-06-01 | |
| Source Publication | CHINESE JOURNAL OF CHEMICAL ENGINEERING
 |
| ISSN | 1004-9541 |
| Volume | 17Issue:3Pages:394-400 |
| 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(2) is only the effluent gas in our proposed reaction mechanism, and the calculation results are in accord with the experimental facts. |
| Keyword | Benzene Polycyclic Arene Mechanism Quantum Chemistry Calculation |
| Subtype | Article |
| WOS Headings | Science & Technology ; Technology |
| Indexed By | SCI |
| Language | 英语 |
| WOS Keyword | CARBON NANOTUBES ; DFT ; HYDROCARBONS ; MOLECULES ; FLAMES |
| WOS Research Area | Engineering |
| WOS Subject | Engineering, Chemical |
| WOS ID | WOS:000267682900006 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Version | 出版稿 |
| Identifier | http://ir.ipe.ac.cn/handle/122111/6655 |
| Collection | 多相复杂系统国家重点实验室 |
| Corresponding Author | Tian, YJ |
| Affiliation | 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 |
| Recommended Citation 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,&Tian, YJ.(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. |
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| File Name/Size | DocType | Version | Access | License | ||
| 20131209-136-复件 1-s2（241KB） | 限制开放 | CC BY-NC-SA | Application Full Text | |||
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