Theoretical Study of C-H s-Bond Activation and Related Reactions

[摘要] Various theoretical studies of s-bond activation of organic molecules by transition metal complexes arereviewed. In the homolytic s-bond activation, the d orbital energy level of the central metal is an importantfactor, as well known. At the same time, the electron-withdrawing substituent which stabilizes the sp3 orbitalaccelerates the homolytic s-bond activation. In the heterolytic C-H s-bond activation of RH by MXLn, the XHbond formation is an important driving force, where MRLn and HX are formed as products. The heterolytics-bond activation is also understood in terms of the electrophilic attack of the metal center to the substrate.

[学科分类] 化学（综合）

[关键词] C-H bond activation;Theoretical study;Transition metal complex;Heterolytic bond fission