Room Temperature Regioselective Catalytic Hydrodefluorination of Fluoroarenes with <i>trans</i>‐[Ru(NHC)₄H₂] through a Concerted Nucleophilic Ru−H Attack Pathway

Abstract

Abstract The efficient and highly selective room temperature hydrodefluorination (HDF) of fluoroarenes by the trans‐[Ru(IMe 4 ) 4 H 2 ] 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.