SIOC OpenIR  > 计算机化学与化学信息学研究室
A Computational Study of Allene Synthesis via the ZnI2-Promoted Alleylation of Terminal Alkynes (ATA Reaction)
Alternative TitleA Computational Study of Allene Synthesis via the ZnI2-Promoted Alleylation of Terminal Alkynes (ATA Reaction)
Zhang X(张雪)
2014
Source PublicationAsian J. Org. Chem.
Volume3Issue:3Pages:309-313
AbstractA detailed mechanism of allene formation via the ZnI2-promoted alleylation of terminal alkynes (ATA reaction) was investigated through DFT. The originally proposed pathway for this process was evaluated and accords perfectly with the calculated results. The formation of a propargylamine, the subsequent [1,5]-hydride migration, and -elimination are the key steps of the whole process. The [1,5]-hydride migration is the rate-determining step. The main role of ZnI2 in the whole process is alkyne activation to facilitate the [1,5]-hydride migration and the stabilization of the zwitterionic intermediate.
Subject Area计算机化学
DOI10.1002/ajoc.201300251
URL查看原文
Indexed BySCI
Language英语
Citation statistics
Cited Times:2[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.sioc.ac.cn/handle/331003/38922
Collection计算机化学与化学信息学研究室
Affiliation中科院上海有机化学研究所
Recommended Citation
GB/T 7714
Zhang X. A Computational Study of Allene Synthesis via the ZnI2-Promoted Alleylation of Terminal Alkynes (ATA Reaction)[J]. Asian J. Org. Chem.,2014,3(3):309-313.
APA 张雪.(2014).A Computational Study of Allene Synthesis via the ZnI2-Promoted Alleylation of Terminal Alkynes (ATA Reaction).Asian J. Org. Chem.,3(3),309-313.
MLA 张雪."A Computational Study of Allene Synthesis via the ZnI2-Promoted Alleylation of Terminal Alkynes (ATA Reaction)".Asian J. Org. Chem. 3.3(2014):309-313.
Files in This Item:
File Name/Size DocType Version Access License
2014131.pdf(966KB)期刊论文作者接受稿开放获取CC BY-NC-SAApplication Full Text
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[张雪]'s Articles
Baidu academic
Similar articles in Baidu academic
[张雪]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[张雪]'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.