DFT computational insight into Pd(0)-catalyzed oxidative cross-coupling of 1,2-allenyl ketones and aryl boronic acids: Pd(ii)-carbenoid intermediate versus π-allyl-Pd(ii) intermediate

Abstract

DFT calculations unveil that the Pd(0)-catalyzed oxidative cross-coupling of 1,2-allenyl ketones with aryl boronic acids may either occur via a Pd(II)-carbenoid intermediate or a -allyl-Pd(II) intermediate, depending on the substituents...