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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 24, Number 6
BKCSDE 24(6)
June 20, 2003 

Theoretical Study of C-H s-Bond Activation and Related Reactions
Shigeyoshi Sakaki
C-H bond activation, Theoretical study, Transition metal complex, Heterolytic bond fission
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.
829 - 831
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