Abstract
Density functional theory calculations were performed to validate the proposed reaction mechanism for the enantioselective nucleophilic borylation of a polarized C═O double bond in the presence of diphosphine/borylcopper(I) complexes. Consequently, we successfully elucidated the origin for the regioselectivity and the mechanism for the enantioselectivity of the reaction. We also obtained theoretical explanations for the fact that the presence of a proton source gave a higher reactivity and a better enantioselectivity in the borylation reaction of aldehydes with a copper(I)/(R)-DTBM-SEGPHOS complex catalyst. This study is particularly valuable toward the development and design of novel enantioselective borylation reactions with polarized carbon–heteroatom double bonds.
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