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Computational Ligand Design for the Reductive Elimination of ArCF 3 from a Small Bite Angle Pd II Complex: Remarkable Effect of a Perfluoroalkyl Phosphine
Author(s) -
Nielsen Mads C.,
Bonney Karl. J.,
Schoenebeck Franziska
Publication year - 2014
Publication title -
angewandte chemie
Language(s) - English
Resource type - Journals
eISSN - 1521-3757
pISSN - 0044-8249
DOI - 10.1002/ange.201400837
Subject(s) - reductive elimination , reactivity (psychology) , bite angle , ligand (biochemistry) , denticity , chemistry , phosphine , combinatorial chemistry , computational chemistry , stereochemistry , crystallography , organic chemistry , catalysis , crystal structure , medicine , biochemistry , alternative medicine , receptor , pathology
Abstract To date only three ligands are known to trigger the challenging reductive elimination of ArCF 3 from Pd II . We report the computational design of a bidentate trifluoromethylphosphine ligand that although exhibiting a generally ineffective small bite angle is predicted to give facile reductive elimination. Our experimental verification gave quantitative formation of ArCF 3 at 80 °C within 2 h. This highlights the distinct effect of P‐CF 3 in organometallic reactivity and constitutes a proof‐of‐principle study of computational reactivity design.