Steric and dispersion effect of chiral diphosphine ligand on copper-catalyzed enantioselective incorporation of CO2with styrene: a computational study

The π-facial selectivity in 1,2-hydrocuopration step is mainly controlled by ligand–substrate steric repulsion, while stereoselectivity of CO 2 insertion into the Cu–C bond is primarily determined by ligand–CO 2 dispersion stabilizing interactions.