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学科主题: 计算机化学
题名: 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)
作者: Zhang X(张雪)
刊名: Asian J. Org. Chem.
发表日期: 2014
DOI: 10.1002/ajoc.201300251
卷: 3, 期:3, 页:309-313
收录类别: SCI
英文摘要: 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.
语种: 英语
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内容类型: 期刊论文
URI标识: http://ir.sioc.ac.cn/handle/331003/38922
Appears in Collections:计算机化学与化学信息学研究室_期刊论文

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作者单位: 中科院上海有机化学研究所

Recommended Citation:
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.
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