Catalytic Hydrodefluorination of Pentafluorobenzene by [Ru(NHC)(PPh₃)₂(CO)H₂]: A Nucleophilic Attack by a Metal-Bound Hydride Ligand Explains an Unusual ortho-Regioselectivity

Secret revealed: The mechanism of the catalytic hydrodefluorination of pentafluorobenzene by the N‐heterocyclic carbene complex [Ru(IMes)(PPh3)2(CO)H2] has been investigated by DFT calculations. Two sets of novel pathways (concerted and stepwise) have been defined whereby a Ru H ligand can act as a...

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Veröffentlicht in:	Angewandte Chemie (International ed.) 2011-03, Vol.50 (12), p.2783-2786
Hauptverfasser:	Panetier, Julien A, Macgregor, Stuart A, Whittlesey, Michael K
Format:	Artikel
Sprache:	eng
Schlagworte:	Catalysis Coordination Complexes - chemistry CF activation density functional calculations Fluorine - chemistry fluoroarenes hydrodefluorination Ligands Methane - analogs & derivatives Methane - chemistry Quantum Theory ruthenium Ruthenium - chemistry Stereoisomerism
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