N,N′-Dialkyl-N,N′-diaryl-1,10-phenanthroline-2,9-dicarboxamides as donor ligands for separation of rare earth elements with a high and unusual selectivity. DFT computational and experimental studiesElectronic supplementary information (ESI) available: Calculation details; Cartesian coordinates for ligand V and [(V)Gd(NO3)3] complex; extraction procedure. See DOI: 10.1039/c5cc01620g

• Main Authors: Ustynyuk, Yu. A, Borisova, N. E, Babain, V. A, Gloriozov, I. P, Manuilov, A. Y, Kalmykov, S. N, Alyapyshev, M. Yu, Tkachenko, L. I, Kenf, E. V, Ustynyuk, N. A
• Format: Article
• Language: English
• ISSN: 1359-7345; 1364-548X
• DOI: 10.1039/c5cc01620g

N , N ′-Dialkyl- N , N ′-diaryl-1,10-phenanthroline-2,9-dicarboxamides ( IV ) were predicted (DFT simulation) and then were proved experimentally to be efficient donor ligands with high and unusual selectivity for the extraction separation of lanthanides. Distribution coefficients D of lanthanide cations in two-phase aqueous solution-polar organic solvent decrease with increasing Ln 3+ atomic number. The selectivity factors SF Ln1/Ln2 for adjacent lanthanide ions were found to be about 3. These diamides were predicted (DFT simulation) and then were proved to be efficient donor ligands for the separation of lanthanides.