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- Title
Complexation behavior of Eu(III), Tb(III), Tm(III), and Am(III) with three 1,10-phenanthroline-type ligands: insights from density functional theory.
- Authors
Yanqiu Yang; Yu Fang; Jun Liu; Shiyuan Hu; Sheng Hu; Liang Yang; Dawei Wang; Huabei Zhang; Shunzhong Luo
- Abstract
Extraction complexes of Eu(III), Tb(III), Tm(III), and Am(III) with three 1,10-phenanthroline-type ligands have been studied, primarily using density functional theory (DFT). The same accuracies and optimized structural geometries were obtained whether optimization of the [ML2(NO3)]2+ complexes was performed at the B3LYP/6-31G(d)/RECP or the MP2/6-31G(d)/RECP level of theory. Calculations carried out at the B3LYP/6-311G(d, p)/RECP level of theory indicated that solvation does not favor the formation of these complexes. Moreover, the ΔG<>g and ΔGsolv values for the reactions leading to the formation of [LnL2(NO3)]2+ complexes were seen to decrease with increasing atomic number of the lanthanide (fromEu to Tb to Tm). In addition, when a strongly hydrophobic benzo[e][1,2,4]triazine group was created in each ligand, ligand selectivity for actinides/lanthanides in acidic media improved. Even greater ligand selectivity for actinides/lanthanides in acidic media was obtained when a 5, 6-diphenyl-1,2,4-triazine group was created in each ligand instead of a benzo[e][1,2,4]triazine group. Vibrational analysis and NMR spectroscopic analysis were also performed on all of the studied ligands and the metal complexes that included them. Further in-depth investigations should be undertaken in this field.
- Publication
Journal of Molecular Modeling, 2015, Vol 21, Issue 7, p185
- ISSN
1610-2940
- Publication type
Article
- DOI
10.1007/s00894-015-2721-2