Computational Picture of Silyl Transfer from Silylsilatranes to Arylpalladium Chloride
Computational Picture of Silyl Transfer from Silylsilatranes to Arylpalladium Chloride
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DOI：
10.1246/bcsj.20150343
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发表时间：
2016-02-15
影响因子：
4
通讯作者：
Yorimitsu, Hideki
中科院分区：
文献类型：
--
作者：
Guo, Jing-Dong;Sasamori, Takahiro;Yorimitsu, Hideki
采用密度泛函理论（DFT）计算方法，对钯催化的芳基氯与杂氮硅三环的硅烷基化反应进行了理论研究，重点考察了跨分子Si-N配位对硅烷基转移的影响. Si-N配位作用对硅转移的影响不大。然而，使用甲硅烷基杂氮硅烷作为甲硅烷基化剂应该是有益的，因为它们易于处理和容易制备。
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 transaimular 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.