Alkali metal mediated C-C bond coupling reaction
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.
Journal
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- Journal of Chemical Physics
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Journal of Chemical Physics 142 (6), 64301-, 2015-02-14
American Institute of Physics
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Details 詳細情報について
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- CRID
- 1050282813994844672
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- NII Article ID
- 120005602526
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- HANDLE
- 2115/58556
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- ISSN
- 00219606
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- Text Lang
- en
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- Article Type
- journal article
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- Data Source
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- IRDB
- CiNii Articles