Journal
DALTON TRANSACTIONS
Volume 50, Issue 16, Pages 5420-5427Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/d1dt00929j
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Funding
- Special Research Fund (BOF) of Ghent University
- iBOF project C3 [BOF20/IBF/010]
- CSC
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This study demonstrates an easy conversion of [Pd-2(mu-Cl)(mu-eta(3)-R-allyl)(NHC)(2)] complexes into active [PdCl(mu-Cl)(NHC)](2) pre-catalysts using inexpensive HCl as both an oxidant and chloride source under mild conditions. DFT calculations reveal a mechanism involving a combination of two different pathways, providing insights into factors favoring and hindering Pd(I) dimer formation in catalysis.
We report on the facile conversion of [Pd-2(mu-Cl)(mu-eta(3)-R-allyl)(NHC)(2)] complexes, which are commonly considered undesirable off-cycle species in cross-coupling reactions, into active [PdCl(mu-Cl)(NHC)](2) pre-catalysts. All reactions proceed under mild conditions (40 degrees 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.
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