Computational Ligand Design for the Reductive Elimination of ArCF3 from a Small Bite Angle PdII Complex: Remarkable Effect of a Perfluoroalkyl Phosphine

To date only three ligands are known to trigger the challenging reductive elimination of ArCF3 from Pd-II. We report the computational design of a bidentate trifluorome-thylphosphine ligand that although exhibiting a generally ineffective small bite angle is predicted to give facile reductive elimination. Our experimental verification gave quantitative formation of ArCF3 at 80 degrees C within 2 h. This highlights the distinct effect of P-CF3 in organometallic reactivity and constitutes a proof-of-principle study of computational reactivity design.