title: Room Temperature Regioselective Catalytic Hydrodefluorination of Fluoroarenes with trans-[Ru(NHC)4H2] through a Concerted Nucleophilic Ru-H Attack Pathway.
abstract: The efficient and highly selective room temperature hydrodefluorination (HDF) of fluoroarenes by the trans-[Ru(IMe4)4H2] catalyst, 3, is reported. Mechanistic studies show 3 acts directly in catalysis without any ligand dissociation and DFT calculations indicate a concerted nucleophilic attack mechanism. The calculations fully account for the observed selectivities which corroborate earlier predictions regarding the selectivity of HDF.
authors.affiliation: Department of Chemistry, University of Bath, Claverton Down, Bath, BA2 7AY, UK.
authors.forename: Mateusz K
authors.initials: MK
authors.lastname: Cybulski
authors.affiliation: Institute of Chemical Sciences, Heriot Watt University, Edinburgh, EH14 4AS, UK.
authors.forename: David
authors.identifier: 0000-0003-0362-7848
authors.initials: D
authors.lastname: McKay
authors.affiliation: Institute of Chemical Sciences, Heriot Watt University, Edinburgh, EH14 4AS, UK.
authors.forename: Stuart A
authors.identifier: 0000-0003-3454-6776
authors.initials: SA
authors.lastname: Macgregor
authors.affiliation: Department of Chemistry, University of Bath, Claverton Down, Bath, BA2 7AY, UK.
authors.forename: Mary F
authors.initials: MF
authors.lastname: Mahon
authors.affiliation: Department of Chemistry, University of Bath, Claverton Down, Bath, BA2 7AY, UK.
authors.forename: Michael K
authors.identifier: 0000-0002-5082-3203
authors.initials: MK
authors.lastname: Whittlesey
keywords: N-heterocyclic carbenes; density functional calculations; homogeneous catalysis; hydrodefluorination; ruthenium