Abstract
Density functional theory calculations have been performed to investigate the copper-catalyzed borocyanation of 1-aryl-1,3-butadienes. The computations show that the regio- and enantioselectivity is determined by the borocupration step. The π-electron withdrawing aryl group at the C1 atom makes the C4 atom more electrophilic than the other carbon atoms, which together with the steric repulsion around the forming CB bond, results in the experimentally observed exclusive 4,3-regioselectivity. The origins of the enantioselectivity were attributed to the steric effect and π-π stacking interaction between the butadiene moiety and the ligand.
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