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题名: A theoretical study of the reaction of O(P-3) with isobutene
作者: Zhao, HM;  Bian, WS;  Liu, K
刊名: JOURNAL OF PHYSICAL CHEMISTRY A
发表日期: 2006-06-29
DOI: 10.1002/jp060583k
卷: 110, 期:25, 页:7858-7866
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: The reaction of O(P-3) with isobutene ((CH3)(2)C=CH2) is investigated using the unrestricted second-order Mlller-Plesset perturbation (UMP2) and complete basis set CBS-4M level methods. The minimum energy crossing point ( MECP) between the singlet and triplet potential energy surfaces is located using the Newton-Lagrange method, and it is shown that the MECP plays a key role. The calculational results indicate that the site selectivity of the addition of O(P-3) to either carbon atom of the double bond of isobutene is weak, and the major product channels are CH2C(O)CH3 + CH3, cis-/trans-CH3CHCHO + CH3, (CH3)(2)CCO + H-2, and CH3C(CH2)(2) + OH, among which (CH3)(2)CCO + H-2 is predicted to be the energetically most favorable one. The complex multichannel reaction mechanisms are revealed, and the observations in several recent experiments could be rationalized on the basis of the present calculations. The formation mechanisms of butenols are also discussed.
关键词[WOS]: POTENTIAL-ENERGY SURFACES ;  SET MODEL CHEMISTRY ;  OXYGEN-ATOMS ;  VINOXY RADICALS ;  PHOTOCHEMISTRY ;  OLEFINS ;  REARRANGEMENTS ;  PHOTOPHYSICS ;  BIRADICALS ;  MECHANISM
语种: 英语
WOS记录号: WOS:000238446500016
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/139989
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, Beijing Natl Lab Mol Sci, State Key Lab Mol React Dynam, Inst Chem, Beijing 100080, Peoples R China
2.Beihua Univ, Dept Chem, Jilin 132013, Peoples R China
3.Chinese Acad Sci, Shanghai Inst Organ Chem, Dept Comp Chem & Cheminformat, Shanghai 200032, Peoples R China

Recommended Citation:
Zhao, HM,Bian, WS,Liu, K. A theoretical study of the reaction of O(P-3) with isobutene[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2006,110(25):7858-7866.
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