Theoretical insights on the CC bond reductive elimination from Co (III) center
The density-functional theory (DFT) calculations using B3LYP functional were performed to
inspect the mechanism of the reductive elimination of ethane from a cobalt (III) dimethyl
complex,(PMe 3) 3 Co (CH 3) 2 I. Three different pathways, ie, radical mechanism (path A),
concerted CC bond formation (path B) and α-hydride elimination (path C) were studied for
the reductive elimination reaction. A PMe 3 ligand of the hexa-coordinated cobalt complex
dissociates to form penta-coordinated complex. The penta-coordinated complex undergoes …
inspect the mechanism of the reductive elimination of ethane from a cobalt (III) dimethyl
complex,(PMe 3) 3 Co (CH 3) 2 I. Three different pathways, ie, radical mechanism (path A),
concerted CC bond formation (path B) and α-hydride elimination (path C) were studied for
the reductive elimination reaction. A PMe 3 ligand of the hexa-coordinated cobalt complex
dissociates to form penta-coordinated complex. The penta-coordinated complex undergoes …
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