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

作者：Yang, Yanqiu; Hu, Shiyuan; Fang, Yu; Wei, Hongyuan; Hu, Sheng; Wang, Dawei; Yang, Liang; Zhang, Huabei^*; Luo, Shunzhong

来源：Polyhedron, 2015, 95: 86-90.

DOI：10.1016/j.poly.2015.03.032

• Density functional theory study
• Second-order Moller-Plesset perturbation theory
• Selective extraction
• Natural bond orbital analysis
• Wiberg Bond Indices

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.

• 出版日期2015-7-27
• 单位北京师范大学; 中国工程物理研究院; 中国工程物理研究院核物理与化学研究所