Molecular Orbital Criteria for Reductive Elimination from Organotransition-Metal Complexes.

The following molecular-orbital criteria for bond reforming and reductive elimination from organotransition-metal complexes have been found: (1) The existence of an occupied molecular orbital that is antibonding between the metal (M)site and reactants (H, CH3) and bonding between the reactants (H, CH3); and (2) This orbital should be the highest or nearly highest occupied molecular orbital of the metal-reactant complex for the reaction to occur at low temperature. The difference between the energy of this orbital and that of the highest occupied orbital, if nonzero, is a qualitative indication of the relative facility of the bond reforming activation energy. (Author)