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Alkali metal mediated C-C bond coupling reaction

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Title: Alkali metal mediated C-C bond coupling reaction
Authors: Tachikawa, Hiroto Browse this author →KAKEN DB
Issue Date: 14-Feb-2015
Publisher: American Institute of Physics
Journal Title: Journal of Chemical Physics
Volume: 142
Issue: 6
Start Page: 64301
Publisher DOI: 10.1063/1.4906944
PMID: 25681900
Abstract: Metal catalyzed carbon-carbon (C-C) bond formation is one of the important reactions in pharmacy and in organic chemistry. In the present study, the electron and hole capture dynamics of a lithium-benzene sandwich complex, expressed by Li(Bz)(2), have been investigated by means of direct ab-initio molecular dynamics method. Following the electron capture of Li(Bz)(2), the structure of [ Li(Bz)(2)](-) was drastically changed: Bz-Bz parallel form was rapidly fluctuated as a function of time, and a new C-C single bond was formed in the C-1-C-1' position of Bz-Bz interaction system. In the hole capture, the intermolecular vibration between Bz-Bz rings was only enhanced. The mechanism of C-C bond formation in the electron capture was discussed on the basis of theoretical results. (C) 2015 AIP Publishing LLC.
Type: article
Appears in Collections:工学院・工学研究院 (Graduate School of Engineering / Faculty of Engineering) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)

Submitter: 田地川 浩人

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