Abstract
CO insertion and C–C reductive elimination involved in the carbonylation of the metallacyclic zirconocene complex, 1,1-bis(η5-cyclopentadienyl)-1-zirconaindan (R), have been theoretically studied with the aid of DFT calculations at the B3LYP level. It is found that the C(sp3)-C(sp2) reductive elimination is preferred over C(sp2)-C(sp2) , and importantly, this preference for C–C reductive elimination directs the CO insertion into the Zr-C(sp2) bond rather than the Zr-C(sp3) bond, even though the CO insertion into the former bond is kinectically less favorable than into the latter bond, a result related to that the CO insertion is found to be reversible.
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