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A Computational Study of Allene Synthesis via the ZnI2-Promoted Alleylation of Terminal Alkynes (ATA Reaction)
其他题名A Computational Study of Allene Synthesis via the ZnI2-Promoted Alleylation of Terminal Alkynes (ATA Reaction)
Zhang X(张雪)
2014
发表期刊Asian J. Org. Chem.
卷号3期号:3页码:309-313
摘要A 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.
学科领域计算机化学
DOI10.1002/ajoc.201300251
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收录类别SCI
语种英语
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被引频次:1[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.sioc.ac.cn/handle/331003/38922
专题计算机化学与化学信息学研究室
作者单位中科院上海有机化学研究所
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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.
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