Theoretically unraveling the separation of Am(<scp>iii</scp>)/Eu(<scp>iii</scp>): insights from mixed N,O-donor ligands with variations of central heterocyclic moieties

O should be the most probable reaction in the solvent extraction system. Our results clearly verify that the relatively harder oxygen atoms offer these ligands higher coordination affinities toward both of the An(iii) and Ln(iii) ions compared to the relatively softer nitrogen atoms. However, the latter possess stronger affinities toward An(iii) over Ln(iii), which partly results in the selectivity of these ligands. This work can afford useful information on achieving efficient An(iii)/Ln(iii) separation through tuning the structural rigidity and hardness or softness of the functional moieties of the ligands.

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