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CSJ Journals

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2016, Vol.89, No.2

192-194

Computational Picture of Silyl Transfer from Silylsilatranes to Arylpalladium Chloride

Jing-Dong Guo 1 , Takahiro Sasamori 1 , Yutaro Yamamoto 2 , Hiroshi Matsubara 3 , Shigeru Nagase 4 , Hideki Yorimitsu 2
1 Institute for Chemical Research, Kyoto University
2 Department of Chemistry, Graduate School of Science, Kyoto University
3 Department of Chemistry, Graduate School of Science, Osaka Prefecture University
4 Fukui Institute for Fundamental Chemistry, Kyoto University
https://doi.org/10.1246/bcsj.20150343

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Abstract
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The previously reported palladium-catalyzed silylation of aryl chlorides with silylsilatranes was theoretically reinvestigated by DFT calculations with a focus on the effect of the transannular Si–N coordination on silyl transfer. The Si–N coordination proved to be not so influential as to accelerate the silyl transfer. However, it should be of benefit to use silylsilatranes as silylating agents because of their easy handling and facile preparation.

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