Fig. 1. (a) Calculated reaction free energy for conversion of precatalyst 12 to Pd(OAc)2. (b) Calculated reaction free energy for formation of adduct 13 from precatalyst 12. (c) Calculated energy profile for activation of the N–H and C–H bonds of substrate 1 by Pd(OAc)2. Free energies (potential energies) are given in kcal mol−1.
