Alkali metal mediated C-C bond coupling reaction

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.