Separating lanthanides from one another in mixed media is a challenging and costly process. As the demand for pure lanthanides continues to rise in the technology sector, efficiently and responsibly obtaining them continues to be a topic of great concern. Our work sheds light on the effects of the diluent by modeling solvent extractions based on experimental results of Ln (III) (Ln = La/Lu) with diglycolamide (DGA) ligands, bis-phosphine oxide ligands (BPO), and varying counterions (NO3- and Cl-). Using DFT with PCM and COSMO solvent models, we compare the different solvent models to determine which describes the effect of the diluent on extracting lanthanides most accurately.

Using electronic structure calculations to model the effect of the diluent on the solvent extraction of lanthanide ions using bis-phosphine oxide or diglycolamide ligands

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.