Density Functional Theory Studies of the Catalyst Structure–Activity and Selectivity Relationships in Rh(I)-Catalyzed Transfer C–H Borylation of Alkenes
Abstract:We report the results of a computational
investigation that shed
light on the catalyst structure–activity and selectivity relationships
for our recently developed Rh(I)-xantphos-catalyzed transfer C–H
borylation of alkenes. Our study uncovered the influence that the
ligand properties have on the free energy surfaces of the reactions
catalyzed by a series of Rh catalysts bearing derivatives of the xantphos
ligand with varied electronic features and steric demands. We present
the full reaction profiles and prov… Show more
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