Stereoelectronic Substituent Effects on Silylene Insertion into the Si−Cl Bond

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• 作者：Guoqiao Lai ; Zheng Xu ; Zhifang Li ; Jianxiong Jiang ; Mitsuo Kira ; Huayu Qiu
• 刊名：Organometallics
• 出版年：2009
• 出版时间：July 13, 2009
• 年：2009
• 卷：28
• 期：13
• 页码：3591-3593
• 全文大小：664K
• 年卷期：v.28,no.13(July 13, 2009)
• ISSN：1520-6041

文摘

Density functional theory calculations for the insertions of Me₂Si: into Si−Cl bonds of various chlorosilanes (YR₂SiCl) revealed hitherto unnoticed remarkable stereoelectronic substituent effects on the transition state (TS) energies, suggesting the importance of the interaction between the silylene lone-pair orbital and the σ*(Si−Y) orbital at the TS.