DFT Studies of β-Boryl Elimination Processes:  Potential Role in Catalyzed Borylation Reactions of Alkenes

DFT calculations on the model system provide insight into the process by which a boryl group, at the β-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.