A theoretical study on the reaction mechanisms of O(3P)+1-butene
文献类型：期刊论文
| 作者 | Zhao, Hongmei1; Pan, Lu1,2; Bian, Wensheng1 |
| 刊名 | INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
 |
| 出版日期 | 2012-02-05 |
| 卷号 | 112期号:3页码:858-872 |
| 关键词 | Hydrocarbon Combustion Site Selectivity Minimum Energy Crossing Point Butenol |
| ISSN号 | 0020-7608 |
| DOI | 10.1002/qua.23078 |
| 英文摘要 | The reaction of O(3P) with 1-butene (CH3CH2CH?CH2) are examined by applying the UMP2 and G3 methods. The minimum energy crossing points (MECPs) between the singlet and triplet potential energy surfaces are located using the Newton-Lagrange method, and it is shown that the MECPs play a key role in the reaction mechanisms. The complex reaction mechanisms are revealed for both adiabatic and nonadiabatic reaction channels, and the observations in several recent experiments can be rationalized based upon the present calculations. The calculational results indicate that the site selectivity of the addition of O(3P) to either carbon atom of the double bond of 1-butene is not remarkable. In addition, the formation mechanisms of butenols are discussed. The butenols can be created not only by the keto-enol tautomerization, but also by the rearrangement and decomposition reaction involving the epoxy compound. (C) 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2011 |
| 语种 | 英语 |
| WOS记录号 | WOS:000298596800023 |
| 出版者 | WILEY-BLACKWELL |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/49177]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Bian, Wensheng |
| 作者单位 | 1.Chinese Acad Sci, State Key Lab Mol React Dynam, Inst Chem, Beijing 100190, Peoples R China 2.Chinese Acad Sci, Grad Univ, Beijing 100049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhao, Hongmei,Pan, Lu,Bian, Wensheng. A theoretical study on the reaction mechanisms of O(3P)+1-butene[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,2012,112(3):858-872. |
| APA | Zhao, Hongmei,Pan, Lu,&Bian, Wensheng.(2012).A theoretical study on the reaction mechanisms of O(3P)+1-butene.INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,112(3),858-872. |
| MLA | Zhao, Hongmei,et al."A theoretical study on the reaction mechanisms of O(3P)+1-butene".INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 112.3(2012):858-872. |
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来源：化学研究所
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