The Energetic and Structural Effects of Steric Crowding in Phosphate and Dithiophosphinate Complexes of Lanthanide Cations M3+: A Computational Study

Metal-ligand binding strength and selectivity result from antagonistic metal-ligand M-L attractions and ligand-ligand L-L repulsions. On the basis of quantum-mechanical (QM) calculations on lanthanide complexes, we show that this interplay determines the binding affinities in the gas phase. In the series of [ML3] complexes (M = La, Eu, and Yb) with negatively charged phosphoryl ligands L- = (MeO)2…