All computations were performed with the Jaguar program package by Schrödinger LLC. All geometries were optimized using the dispersion corrected 2 B3LYP-D3 functional with the LACVP** core potential 5 and basis set, which applies the 6-31G** basis set to all light elements. Solvation free energies were calculated using the PBF 6 solvation model for all palladium species with standard parameters for water solvation. Solvation free energies for all organic compounds were calculated using the SM8 7 model with the B3LYP-D3 functional and 6-31+G* basis set, which generates CM4 charges. The solvation free energy for water was -2.05 kcal mol-1 corresponding to the hydration free energy. Harmonic vibrational frequencies were calculated to assure that intermediates contained no imaginary frequencies and that transition states contained only one. Gibbs free energies for each species were calculated as the sum G = E(B3LYP-D3/LACV3P**++) + Gsolv + ZPE + DH298 -TS, where a single point energy correction was made for each species with the larger LACV3P**++ basis set and core potential, and thermochemical parameters (ZPE = zero point vibrational energy, DH298 = contribution from excited vibrations at T = 298K and the pressure volume term pV, -TS = entropy at T = 298K). All solvation free energies were calculated at standard state at T = 298K.