ICCAS OpenIR
Reaction Mechanisms of a Photo-Induced [1,3] Sigmatropic Rearrangement via a Nonadiabatic Pathway
Wu, Weiqiang; Liu, Kunhui; Yang, Chunfan; Zhao, Hongmei; Wang, Huan; Yu, Youqing; Su, Hongmei
2009-12-17
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY A
ISSN1089-5639
Volume113Issue:50Pages:13892-13900
AbstractTime-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.
DOI10.1021/jp906583u
Indexed BySCI
Language英语
WOS IDWOS:000272559800008
PublisherAMER CHEMICAL SOC
Citation statistics
Cited Times:14[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/68144
Collection中国科学院化学研究所
Corresponding AuthorSu, Hongmei
AffiliationChinese Acad Sci, State Key Lab Mol React Dynam, BNLMS, Inst Chem, Beijing 100190, Peoples R China
Recommended Citation
GB/T 7714
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.
APA Wu, Weiqiang.,Liu, Kunhui.,Yang, Chunfan.,Zhao, Hongmei.,Wang, Huan.,...&Su, Hongmei.(2009).Reaction Mechanisms of a Photo-Induced [1,3] Sigmatropic Rearrangement via a Nonadiabatic Pathway.JOURNAL OF PHYSICAL CHEMISTRY A,113(50),13892-13900.
MLA Wu, Weiqiang,et al."Reaction Mechanisms of a Photo-Induced [1,3] Sigmatropic Rearrangement via a Nonadiabatic Pathway".JOURNAL OF PHYSICAL CHEMISTRY A 113.50(2009):13892-13900.
Files in This Item:
There are no files associated with this item.
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Wu, Weiqiang]'s Articles
[Liu, Kunhui]'s Articles
[Yang, Chunfan]'s Articles
Baidu academic
Similar articles in Baidu academic
[Wu, Weiqiang]'s Articles
[Liu, Kunhui]'s Articles
[Yang, Chunfan]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Wu, Weiqiang]'s Articles
[Liu, Kunhui]'s Articles
[Yang, Chunfan]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.