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题名: Reaction Mechanisms of a Photo-Induced [1,3] Sigmatropic Rearrangement via a Nonadiabatic Pathway
作者: Wu, Weiqiang1;  Liu, Kunhui1;  Yang, Chunfan1;  Zhao, Hongmei1;  Wang, Huan1;  Yu, Youqing1;  Su, Hongmei1
刊名: JOURNAL OF PHYSICAL CHEMISTRY A
发表日期: 2009-12-17
DOI: 10.1021/jp906583u
卷: 113, 期:50, 页:13892-13900
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: Time-resolved Fourier transform infrared absorption spectroscopy measurements and B3LYP/cc-pVDZ calculations have been conducted to characterize the reaction dynamics of a remarkable photoinduced 1,3-Cl sigmatropic rearrangement reaction upon 193 or 266 nm excitation of the model systems acryloyl chloride (CH(2)CHCOCl) and crotonyl chloride (CH(3)CHCHCOCl) ill Solution The reaction is elucidated to follow nonadiabatic pathways via two rapid ISC processes, S(1) -> T(1) and T(1) -> S(0), and the S(1)/T(1) and T(1)/S(0) surface intersections are found to play significant roles leading to the nonadiabatic pathways The S(1) -> T(1) -> S(0) reaction pathway involving the key participation of the T(1) state is the most favorable, corresponding to the lowest energy path. It is also suggested that the photoinduced 1,3-Cl migration reaction of RCHCHCOCl (R = H, CH(3)) proceeds through a stepwise mechanism involving radical dissociation-recombination, which is quite different from the generally assumed one-step concerted process for pericyclic reactions.
关键词[WOS]: ACRYLOYL CHLORIDE ;  CARBONYL-COMPOUNDS ;  SPECTROSCOPY ;  MOLECULES ;  DISSOCIATION ;  PHOTOLYSIS ;  MIGRATION ;  RADICALS ;  DYNAMICS ;  SURFACES
语种: 英语
WOS记录号: WOS:000272559800008
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/141565
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, State Key Lab Mol React Dynam, BNLMS, Inst Chem, Beijing 100190, Peoples R China

Recommended Citation:
Wu, Weiqiang,Liu, Kunhui,Yang, Chunfan,et al. Reaction Mechanisms of a Photo-Induced [1,3] Sigmatropic Rearrangement via a Nonadiabatic Pathway[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2009,113(50):13892-13900.
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