Alkali metal mediated C-C bond coupling reaction

Tachikawa, Hiroto

Journal of Chemical Physics, 2015, 142(6), 64301

Permalink : https://hdl.handle.net/2115/58556

このアイテムのアクセス数:922件（2026-08-13 07:01 集計）

ファイル	フォーマット	サイズ	閲覧回数	説明
Tachikawa	pdf	4.43 MB	1,836

アクセス権	open access
URI	https://hdl.handle.net/2115/58556
タイトル	Alkali metal mediated C-C bond coupling reaction
著者	e-Rad_Researcher 10207045 著者名 Tachikawa, Hiroto
言語	英語
発行日	2015-02-14
出版者	American Institute of Physics
収録物名	Journal of Chemical Physics
巻(号)	142(6)
ページ	64301
抄録	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.
資源タイプ	学術雑誌論文
出版タイプ	Version of Record
PISSN	0021-9606
関連情報	PMID 25681900
関連情報 (isIdenticalTo)	出版社版DOI https://doi.org/10.1063/1.4906944