Binding affinity of pyridines with Am^III/Cm^III elucidated by density functional theory calculations

In recent decades, N-heterocyclic ligands have been extensively used in the separation of lanthanides/actinides, whereas the selective extraction of amercium or curium has been very challenging. Using density functional theory calculations, this study is devoted to the investigation of the binding affinity of a series of modelling pyridine ligands with Am^III and Cm^III. The structure-property correlations between the amercium and curium systems and the binding affinity were obtained, and promising strategies for efficient separation of Am^III/Cm^III were proposed.