Density functional theory study of the Eu(III) and Am(III) complexes with two 1,10-phenanthroline-type ligands

We investigated the extraction complexes of Eu(III) and Am(III) with two 1,10-phenanthroline-type ligands primarily using density functional theory (DFT). The geometrical optimizations of the structures of the [ML2NO3](2+) species, can achieve the same accuracy and obtain the same geometrical configuration at both the B3LYP/6-31G(d)/RECP and MP2/6-31G(d)/RECP levels of theory. At the B3LYP/6-311G(d,p)/RECP level of theory, solvation is unfavorable to the formation of the complexes. However, it is the solvation that make the separation between the [AmL2(NO3)](2+) complexes and the [EuL2(NO3)](2+) complexes. Additionally, the introduction of strong hydrophobic substituents into ligands improves their selectivity for actinide/lanthanide in acidic media. (c) 2015 Elsevier Ltd. All rights reserved.