DFT studies of β-boryl elimination processes:: Potential role in catalyzed borylation reactions of alkenes

DFT calculations on the model system [(PH3)(CO)(Cl) Ru-CH2CH2B(OCH2CH2O)] provide insight into the process by which a boryl group, at the beta-position of a metal-bound alkyl moiety, can be transferred to the metal center. Implications of this pathway with regard to catalytic processes such as hydroboration, dehydrogenative borylation, diboration, and addition of other B-X bonds to alkenes are noted.