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A theoretical study on the reaction mechanisms of O(3P)+1-butene
Zhao, Hongmei1; Pan, Lu1,2; Bian, Wensheng1
KeywordHydrocarbon Combustion Site Selectivity Minimum Energy Crossing Point Butenol
Source PublicationINTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
2012-02-05
DOI10.1002/qua.23078
Volume112Issue:3Pages:858-872
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical ; Mathematics, Interdisciplinary Applications ; Physics, Atomic, Molecular & Chemical
WOS Research AreaChemistry ; Mathematics ; Physics
WOS KeywordLOWEST ENERGY POINT ; BRANCHING RATIOS ; OXYGEN-ATOMS ; O(P-3) ; OLEFINS ; ALKENES ; DYNAMICS ; SURFACES ; CHANNELS ; VINOXY
AbstractThe 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
Language英语
WOS IDWOS:000298596800023
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Cited Times:6[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/143032
Collection中国科学院大连化学物理研究所
Affiliation1.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
Recommended Citation
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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