Computational Ligand Design for the Reductive Elimination of ArCF 3  from a Small Bite Angle Pd II  Complex: Remarkable Effect of a Perfluoroalkyl Phosphine | Zendy

Nielsen Mads C. | Zendy; Bonney Karl. J. | Zendy; Schoenebeck Franziska | Zendy

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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

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.

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