Room Temperature Regioselective Catalytic Hydrodefluorination of Fluoroarenes with trans-[Ru(NHC)4 H2 ] through a Concerted Nucleophilic Ru-H Attack Pathway.

Mateusz K CybulskiDavid McKay Stuart A MacgregorMary F MahonMichael K Whittlesey

Published in: Angewandte Chemie (International ed. in English) (2017)

The efficient and highly selective room temperature hydrodefluorination (HDF) of fluoroarenes by the trans-[Ru(IMe4 )4 H2 ] 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.

Keyphrases

room temperature
density functional theory
molecular dynamics
energy transfer
ionic liquid
molecular dynamics simulations
monte carlo
molecular docking
crystal structure