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Hokkaido University Collection of Scholarly and Academic Papers >
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Peer-reviewed Journal Articles, etc >
Alkali metal mediated C-C bond coupling reaction
| 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 |
| URI: | http://hdl.handle.net/2115/58556 |
| 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)
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Submitter: 田地川 浩人
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