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http://dx.doi.org/10.5012/bkcs.2003.24.6.829

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

Sakaki, Shigeyoshi (Department of Molecular Engineering, Graduate School of Engineering, Kyoto University)
Publication Information
Bulletin of the Korean Chemical Society / v.24, no.6, 2003 , pp. 829-831 More about this Journal
Abstract
Various theoretical studies of σ-bond activation of organic molecules by transition metal complexes arereviewed. In the homolytic σ-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 σ-bond activation. In the heterolytic C-H σ-bond activation of RH by $MXL_n$, the XHbond formation is an important driving force, where $MRL_n$ and HX are formed as products. The heterolytic σ-bond activation is also understood in terms of the electrophilic attack of the metal center to the substrate.
Keywords
C-H bond activation; Theoretical study; Transition metal complex; Heterolytic bond fission;
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