Weak Electrostatic Interactions with Bisphosphine Ligands Facilitate Reductive Elimination of PhCF 3 from Pd(II) Complexes.

The origins of ligand effects on PhCF 3 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-CF 3 lead to small barriers of PhCF 3 reductive elimination. Two major factors affecting the electrostatic interactions are identified.