A DFT study of the affinity of lanthanide and actinide ions for sulfur-donor and nitrogen-donor ligands in aqueous solution

► DFT calculations predict log K1 for ammonia complexes of M(III) ions of f-block elements. ► Log K1 for ammonia complexes are valuable tools in ligand design of polypyridyl ligands. ► DFT calculations also predict log K1 for thioether complexes of M(III) ions of f-block elements. ► Log K1 for thioether ligands proposed as selective extractants for f-block elements is very low.