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A theoretical study on the reaction mechanisms of O(3P)+1-butene
Zhao, Hongmei1; Pan, Lu1,2; Bian, Wensheng1
关键词Hydrocarbon Combustion Site Selectivity Minimum Energy Crossing Point Butenol
刊名INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
2012-02-05
DOI10.1002/qua.23078
112期:3页:858-872
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Chemistry, Physical ; Mathematics, Interdisciplinary Applications ; Physics, Atomic, Molecular & Chemical
研究领域[WOS]Chemistry ; Mathematics ; Physics
关键词[WOS]LOWEST ENERGY POINT ; BRANCHING RATIOS ; OXYGEN-ATOMS ; O(P-3) ; OLEFINS ; ALKENES ; DYNAMICS ; SURFACES ; CHANNELS ; VINOXY
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
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被引频次:6[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/143032
专题中国科学院大连化学物理研究所
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
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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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