Palladium complexes of a phosphorous ylide with two stabilizing groups: Synthesis, structure, and DFT study of the bonding modes

The phosphorus ylide ligand [Ph3P=C(CO2Me)C(=NPh)CO2Me] is prepared and fully characterized by spectroscopic, crystallographic, and density functional theory (DFT) methods (B3LYP level). The increasing strength of the Pd-C, Pd-O and Pd-N bonds along with other subtle effects are responsible for the relative stabilities of the different bonding modes.