Weak Electrostatic Interactions with Bisphosphine Ligands Facilitate Reductive Elimination of PhCF₃ from Pd(II) Complexes

The origins of ligand effects on PhCF3 reductive elimination from Pd-II complexes were computationally investigated by using energy decomposition analysis. The results indicate weak electrostatic interactions between ligands and Ph-Pd-CF3 lead to small barriers of PhCF3 reductive elimination. Two major factors affecting the electrostatic interactions are identified.