DFT studies on the effect of the nature of the aryl halide Y-C6H4-X on the mechanism of its oxidative addition to Pd0L versus Pd0L2

The influence of the nature of the para substituent (Y) and halide (X = Cl, Br, I) of an aryl halide on the preferred reaction pathway and the number of ligands bound to Pd during the oxidative addition of p-Y-C6H4-X to Pd(0), which is critical to many Pd-catalyzed cross-coupling reactions, has been examined theoretically with the aid of DFT calculations.