CAS OpenIR  > 多相复杂系统国家重点实验室
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 PublicationCHINESE JOURNAL OF CHEMICAL ENGINEERING
ISSN1004-9541
Volume17Issue:3Pages:394-400
AbstractThe 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.
KeywordBenzene Polycyclic Arene Mechanism Quantum Chemistry Calculation
SubtypeArticle
WOS HeadingsScience & Technology ; Technology
Indexed BySCI
Language英语
WOS KeywordCARBON NANOTUBES ; DFT ; HYDROCARBONS ; MOLECULES ; FLAMES
WOS Research AreaEngineering
WOS SubjectEngineering, Chemical
WOS IDWOS:000267682900006
Citation statistics
Cited Times:1[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Version出版稿
Identifierhttp://ir.ipe.ac.cn/handle/122111/6655
Collection多相复杂系统国家重点实验室
Corresponding AuthorTian, YJ
Affiliation1.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.
Files in This Item:
File Name/Size DocType Version Access License
20131209-136-复件 1-s2(241KB) 限制开放CC BY-NC-SAApplication Full Text
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Zhang Riguang]'s Articles
[Wang Baojun]'s Articles
[Tian Yajun]'s Articles
Baidu academic
Similar articles in Baidu academic
[Zhang Riguang]'s Articles
[Wang Baojun]'s Articles
[Tian Yajun]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Zhang Riguang]'s Articles
[Wang Baojun]'s Articles
[Tian Yajun]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.