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

DFT calculations show that the Pd(0)-catalyzed oxidative cross-coupling of 1,2-allenyl ketones with aryl boronic acids proceeds via a Pd( ii )-carbenoid intermediate or a π-allyl-Pd( ii ) intermediate depending on the 1,2-allenyl ketone substrates.