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Enthalpy profile for oxidative addition of 1b with (A) PhCH2Br and (B) MeI in acetone at the B3LYP/6-31G(d)-LANL2DZ level. The optimized structures of the species involved in the reactions are shown. The summation of the energies of 1b and PhCH2Br or MeI was considered to be zero, and the other energy levels vary relative to this.
