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题名: Nonadiabatic reaction mechanisms of the O(P-3) with cyclopentene
作者: Zhao, Hongmei1;  Liu, Kunhui1;  Song, Di1;  Su, Hongmei1
关键词: Cyclopentene ;  Oxygen ;  Nonadiabatic pathway ;  Minimum energy crossing points ;  Enol
刊名: JOURNAL OF MOLECULAR GRAPHICS & MODELLING
发表日期: 2014-06-01
DOI: 10.1016/j.jmgm.2014.05.008
卷: 51, 页:184-192
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Life Sciences & Biomedicine ;  Technology ;  Physical Sciences
类目[WOS]: Biochemical Research Methods ;  Biochemistry & Molecular Biology ;  Computer Science, Interdisciplinary Applications ;  Crystallography ;  Mathematical & Computational Biology
研究领域[WOS]: Biochemistry & Molecular Biology ;  Computer Science ;  Crystallography ;  Mathematical & Computational Biology
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.
关键词[WOS]: OXYGEN ATOMS ;  DYNAMICS ;  STATE ;  DECOMPOSITION ;  HYDROCARBONS ;  OXIDATION ;  OLEFINS
语种: 英语
WOS记录号: WOS:000340321900021
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/145872
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, BNLMS, State Key Lab Mol React Dynam, Beijing 100190, Peoples R China

Recommended Citation:
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.
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