Conversion of Pd(I) off-cycle species into highly efficient cross-coupling catalysts.

Yaxu Liu, Vladislav A Voloshkin, Thomas Scattolin, Luigi Cavallo, Busra Dereli, Catherine S. J. Cazin, Steven P. Nolan

Research output: Contribution to journalArticlepeer-review

7 Scopus citations


We report on the facile conversion of [Pd2(μ-Cl)(μ-η3-R-allyl)(NHC)2] complexes, which are commonly considered undesirable off-cycle species in cross-coupling reactions, into active [PdCl(μ-Cl)(NHC)]2 pre-catalysts. All reactions proceed under mild conditions (40 °C, 1-2 hours in acetone) using inexpensive HCl as both an oxidant and chloride source. DFT calculations were performed to explore the possible mechanism of this transformation, which appears to involve a combination of two different pathways. Moreover this study provides insights into factors favoring and hindering Pd(i) dimer formation undesirable in catalysis.
Original languageEnglish (US)
Pages (from-to)5420-5427
Number of pages8
JournalDalton transactions (Cambridge, England : 2003)
Issue number16
StatePublished - Apr 28 2021

Bibliographical note

KAUST Repository Item: Exported on 2021-05-03
Acknowledgements: We gratefully acknowledge VLAIO (SBO project CO2PERATE) and the Special Research Fund (BOF) of Ghent University. Funding of the iBOF project C3 (BOF20/IBF/010) is also gratefully acknowledge. Umicore AG is gratefully acknowledged for generous gifts of materials. Y. L. thanks the CSC for a PhD fellowship.

ASJC Scopus subject areas

  • Inorganic Chemistry


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