ArticleRSC advances2023
N-oxide ligands for selective separations of lanthanides: insights from computation.
Article in RSC advances, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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Who cites it
2 citing papers in PubMed.
- Tuning Lanthanide Binding with Phenanthroline-Based Diamides via Electron-Donating and Electron-Withdrawing Groups.The journal of physical chemistry. A · 2025Article
- QM Investigation of Rare Earth Ion Interactions with First Hydration Shell Waters and Protein-Based Coordination Models.The journal of physical chemistry. B · 2025Article
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Authors and funding
5 authors.
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Abstract
Preorganized ligands such as bis-lactam-1,10-phenanthroline (BLPhen) show unique selectivity trends across the lanthanide series, indicating the synergistic effects of both N and O donors in complexing with lanthanides. We hypothesize that by replacing amide functional groups with an N-oxide functionality would open the door to new ligand architectures with improved selectivities. To test this idea, we computationally examined mixed N,O-donor ligands containing pyridinic N and N-oxide groups and evaluated their relative aqueous La(iii)/Ln(iii) selectivity by computing free energy changes for the exchange reaction between the designed ligands and a reference ligand. Three novel ligands show promise as excellent extractant agents in selectively separating trivalent lanthanides. The extent of conjugation (and hyperconjugation), the complex geometry, and the electron accumulations on the two O-donors of the N-oxide groups are found to be important factors in dictating the selectivity trends.
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