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A Combined Experimental/Computational Study of the Mechanism of a Palladium‐Catalyzed Bora‐Negishi Reaction

Experimental and computational efforts are reported which illuminate the mechanism of a novel boron version of the widespread Negishi coupling reaction that offers a new protocol for the formation of aryl/acyl C‐B bonds using a bulky boryl fragment. The role of nucleophilic borylzinc reagents in the reduction of the Pd(II) pre‐catalysts to Pd(0) active species has been demonstrated. The non‐innocent behavior of the PPh3 ligands of the [Pd(PPh3)2Cl2] pre‐catalyst under activation conditions has been probed both experimentally and computationally, revealing the formation of a trimetallic Pd species bearing bridging phosphide (PPh2‐) ligands. Our studies also reveal the monoligated formulation of the Pd(0) active species, which led us to synthesize related (η3‐indenyl)Pd‐monophosphine catalysts which show improved catalytic performances under mild conditions. A complete mechanistic proposal to aid future catalyst developments is provided

Authors:   Jesus Campos, Ainara Nova, Eugene L Kolychev, Simon Aldridge
Journal:   Chemistry - A European Journal
Year:   2017
Pages:   n/a
DOI:   10.1002/chem.201702703
Publication date:   12-Jul-2017
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