Catalytic activity of phosphine-copper complexes for hydroboration of styrene with pinacolborane: experiment and theory.

We have carried out density functional theory calculations as well as experiments to rationalize the catalytic activity of various phosphine-copper complexes for the hydroboration of styrene with pinacolborane. The experimentally obtained catalytic efficiency was explained on the basis of activation barriers for consecutive reaction mechanism steps as well as by molecular orbitals and charges in the transition state. Bidentate ligands were found to be more efficient than monodentate ligands for catalytic activity.