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Room temperature regioselective catalytic hydrodefluorination of fluoroarenes with trans-[Ru(NHC)4H2] through a concerted nucleophilic Ru−H attack pathway

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ACIE_HDF_AAM.pdf (153.2Kb)
Date
01/02/2017
Author
Cybulski, Mateusz K.
McKay, David
Macgregor, Stuart A.
Mahon, Mary F.
Whittlesey, Michael K.
Keywords
Density functional calculations
Homogeneous catalysis
Hydrodefluorination
N-heterocyclic carbenes
Ruthenium
QD Chemistry
NDAS
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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.
Citation
Cybulski , M K , McKay , D , Macgregor , S A , Mahon , M F & Whittlesey , M K 2017 , ' Room temperature regioselective catalytic hydrodefluorination of fluoroarenes with trans-[Ru(NHC)4H2] through a concerted nucleophilic Ru−H attack pathway ' , Angewandte Chemie International Edition , vol. 56 , no. 6 , pp. 1515-1519 . https://doi.org/10.1002/anie.201610820
Publication
Angewandte Chemie International Edition
Status
Peer reviewed
DOI
https://doi.org/10.1002/anie.201610820
ISSN
1521-3773
Type
Journal article
Rights
© 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim. This work has been made available online in accordance with the publisher’s policies. This is the author created, accepted version manuscript following peer review and may differ slightly from the final published version. The final published version of this work is available at: https://doi.org/10.1002/anie.201610820
Description
The authors acknowledge the EPSRC (grant EP/J009962/1, DTA) for financial support
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  • University of St Andrews Research
URL
http://onlinelibrary.wiley.com/doi/10.1002/anie.201610820/abstract#footer-support-info
URI
http://hdl.handle.net/10023/12449

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