The use of a strongly donating "(bis-dialkylphosphine)Ni" fragment promotes the catalytic coupling of a large range of ArCl and ArZnCl derivatives under mild conditions. Stoichiometric mechanistic investigations and DFT calculations prove that a Ni(0) /Ni(II) cycle is operative in this system.
The complexes (Cy2PC3H6PCy2)Ni(η 2 -arene) (arene = toluene, naphthalene) (3) and ( 4) have been synthesized and studied in detail. Displacement reactions of the toluene ligand afford the complexes (Cy2PC3H6PCy2)Ni(η 2styrene) ( 5), ( Cy2PC3H6PCy2)Ni(PhCN) ( 6), ( Cy2PC3H6PCy2)Ni(CO)2 ( 7), ( Cy2PC3H6PCy2 12). The relative rates of ArCl oxidative addition at Ni complexes (3), ( 4), ( 6), ( 8) and ( 12) has been evaluated experimentally and the mechanism calculated by DFT. Complexes (3) and ( 4) are efficient catalysts for the Suzuki-Miyaura reaction between chloroarenes and Ar'B(OH)2.
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