Journal
ACS CATALYSIS
Volume 5, Issue 6, Pages 3680-3688Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acscatal.5b00878
Keywords
cross-coupling; catalysis; palladium; precatalyst; Suzuki-Miyaura reaction; Buchwald-Hartwig reaction; alpha-arylation; DFT calculations
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Funding
- Norwegian Research Council through the Center of Excellence for Theoretical and Computational Chemistry (CTCC) [179568/V30]
- Norwegian Metacenter for Computational Science (NOTUR) [nn4654k]
- EU REA for a Marie Curie Fellowship [CompuWOC/618303]
- NSF
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We describe the development of (eta(3)-1-Bu-t-indenyl)(2)(mu-Cl)(2)Pd-2, a versatile precatalyst scaffold for Pd-catalyzed cross-coupling. Our new system is more active than commercially available (eta(3)-cinnamyl)(2)(mu-Cl)(2)Pd-2 and is compatible with a range of NHC and phosphine ligands. Precatalysts of the type (eta(3)-1-Bu-t-indenyl)Pd(Cl)(L) can either be isolated through the reaction of (eta(3)-1-Bu-t-indenyl)(2)(mu-Cl)(2)Pd-2 with the appropriate ligand or generated in situ, which offers advantages for ligand screening. We show that the (eta(3)-1-Bu-t-indenyl)(2)(mu-Cl)(2)Pd-2 scaffold generates highly active systems for a number of challenging cross-coupling reactions. The reason for the improved catalytic activity of systems generated from the (eta(3)-1-Bu-t-indenyl)(2)(mu-Cl)(2)Pd-2 scaffold compared to (eta(3)-cinnamyl)(2)(mu-Cl)(2)Pd-2 is that inactive Pd-I dimers are not formed during catalysis.
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