Exploring pathways for activation of carbon monoxide by palladium iminophosphines

DFT calculations on palladium(II) methyl complexes incorporating P/N ligands demonstrate that CO activation in the presence of competing ligands, such as CH₃CN or C₂H₄, occurs through an associative mechanism involving CO/ligand exchange, followed by migratory insertion of CO into the Pd-Me bond. Recent investigations into the Pd^II coordination of CO and C₂H₄ and their subsequent insertion into the Pd-Me bonds of complexes of the type [PdMe(iminophosphine)(NCMe)]⁺ are reported.