PYRIDINEDICARBOXYLIC ACID DIAMIDES AS SELECTIVE LIGANDS FOR EXTRACTION AND SEPARATION OF TRIVALENT LANTHANIDES AND ACTINIDES: DFT STUDY

摘要

This article presents a general approach to solving the urgent practical problem of separation of 4f-(lanthanides, Ln(3+)) and 5f-elements (actinides, An(3+)) very similar in properties based on the DFT quantum-chemical supercomputer simulation of Ln(3+) and An(3+) complexes with polydentate nitrogen-containing heterocyclic ligands. The method allows to calculate the geometry parameters of ligands and complexes and the metal to ligand binding energies with accuracy, permitting a direct comparison of calculation results with the experimental data, and estimate selectivity factors for separation of Eu3+/Am3+ model pair cations (SFAm/Eu) in extraction experiments on a semi-quantitative level.