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

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journal contribution
posted on 13.07.2009, 00:00 by Guoqiao Lai, Zheng Xu, Zhifang Li, Jianxiong Jiang, Mitsuo Kira, Huayu Qiu
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.

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