[03.1] SOLVENT EXTRACTION AND ION EXCHANGE 21 (2): 199-220 2003
Theoretical studies on lanthanide cation extraction by picolinamides: ligand-cation interactions and interfacial behavior
Marc Baaden, Frederic Berny, Charles Madic 2, Rachel Schurhammer, Georges Wipff1,*
We report theoretical investigations on the complexation and liquid-liquid extraction of trivalent lanthanide cations by picolinamide ligands L. The relative contributions of pyridine vs. amide moieties of L and the effect of alkyl substituents are investigated in the gas phase by quantum mechanical calculations. The uncomplexed ligands L with different lipophilic substituents and Eu(NO3)(3)L-3 complexes are simulated at a water-"oil" interface, where "oil" is modeled by chloroform. The simulations point to the importance of interfacial phenomena in the liquid-liquid extraction of cations by picolinamide ligands and the difference between pyridine vs. amide substituted ligands.
Correspondence should be addressed to Prof. G. Wipff.
- Univ Strasbourg 1, CNRS, UMR 7551, Inst Chim, 4 Rue B Pascal, F-67000 Strasbourg, France.
- CEA, Gif Sur Yvette, France
2 time cited on 02/2/2005 (Ref. ISI Web Of Science)