Abstract
Complexes of the type (η3-allyl)Pd(L)(Cl) (L = PR3 or NHC), have been used extensively as precatalysts for cross-coupling and related reactions, with systems containing substituents in the 1-position of the η3-allyl ligand, such as (η3-cinnamyl)Pd(L)(Cl), giving the highest activity. Recently, we reported a new precatalyst scaffold based on an η3-indenyl ligand, (η3-indenyl)Pd(L)(Cl), which typically provides higher activity than even η3-cinnamyl supported systems. In particular, precatalysts of the type (η3-1-tBu-indenyl)Pd(L)(Cl) give the highest activity. In cross-coupling reactions using this type of Pd(II) precatalyst, it is proposed that the active species is monoligated Pd(0), and the rate of reduction to Pd(0) is crucial. Here, we describe detailed experimental and computational studies which explore the pathway by which the Pd(II) complexes (η3-allyl)Pd(IPr)(Cl) (IPr = 1,3-bis(2,6-diisopropylphenyl)-1,3-dihydro-2H-imidazol-2-ylidene), (η3-cinnamyl)Pd(IPr)(Cl), (η3-indenyl)Pd(IPr)(Cl) and (η3-1-tB...
Published Version
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