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.

Automated summary

The origins of ligand effects on PhCF3 reductive elimination from Pd-II complexes were investigated computationally using energy decomposition analysis. The results show that weak electrostatic interactions between ligands and Ph-Pd-CF3 result in low barriers for PhCF3 reductive elimination. Two major factors affecting the electrostatic interactions were identified.