Nonadiabatic reaction mechanisms of the O(P-3) with cyclopentene
文献类型：期刊论文
| 作者 | Zhao, Hongmei; Liu, Kunhui; Song, Di; Su, Hongmei |
| 刊名 | JOURNAL OF MOLECULAR GRAPHICS & MODELLING
 |
| 出版日期 | 2014-06-01 |
| 卷号 | 51页码:184-192 |
| 关键词 | Cyclopentene Oxygen Nonadiabatic Pathway Minimum Energy Crossing Points Enol |
| ISSN号 | 1093-3263 |
| DOI | 10.1016/j.jmgm.2014.05.008 |
| 英文摘要 | The reaction mechanism of the ground state oxygen atom O(P-3) with cyclopentene is investigated theoretically. The triplet and singlet potential energy surfaces are calculated at the CCSD(T)//MP2/6-311G(d,p) level and the minimum energy crossing points (MECPs) between the two surfaces are located by means of the Newton-Lagrange method, from which the complex nonadiabatic reaction pathways are revealed. Based on the theoretical results, the most probable reaction mechanism of O(P-3) with c-C5H8 is described, which agrees with the experimental results nicely, including the condensed phase experiment At the same time, the newly revealed reaction mechanism clarifies the previous controversial product distribution, and predicts the possible existence of the new enol product, cyclopentenol. (C) 2014 Elsevier Inc. All rights reserved. |
| 语种 | 英语 |
| WOS记录号 | WOS:000340321900021 |
| 出版者 | ELSEVIER SCIENCE INC |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/52925]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Su, Hongmei |
| 作者单位 | Chinese Acad Sci, BNLMS, State Key Lab Mol React Dynam, Beijing 100190, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhao, Hongmei,Liu, Kunhui,Song, Di,et al. Nonadiabatic reaction mechanisms of the O(P-3) with cyclopentene[J]. JOURNAL OF MOLECULAR GRAPHICS & MODELLING,2014,51:184-192. |
| APA | Zhao, Hongmei,Liu, Kunhui,Song, Di,&Su, Hongmei.(2014).Nonadiabatic reaction mechanisms of the O(P-3) with cyclopentene.JOURNAL OF MOLECULAR GRAPHICS & MODELLING,51,184-192. |
| MLA | Zhao, Hongmei,et al."Nonadiabatic reaction mechanisms of the O(P-3) with cyclopentene".JOURNAL OF MOLECULAR GRAPHICS & MODELLING 51(2014):184-192. |
入库方式： OAI收割
来源：化学研究所
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