ArticleJournal of molecular modeling2024
Extraction of uranyl from spent nuclear fuel wastewater via complexation-a local vibrational mode study.
Article in Journal of molecular modeling, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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3 citing papers in PubMed.
- Computational Investigation of the Effect of Transition Metal Coordination in Bimetallic Uranylpyridine-Dicarboxylate Complexes.ACS physical chemistry Au · 2026Article
- Assessing Fluoroacetate Defluorination Potential across Diverse Enzymes Using Quantum Chemistry.The journal of physical chemistry. B · 2026Article
- Exploring the Copper(I)-Catalyzed Azide-Alkyne Cycloaddition: A Unified Reaction Valley Approach and Local Vibrational Mode Study.The journal of physical chemistry. A · 2026Article
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3 authors.
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Abstract
contextThe efficient extraction of uranyl from spent nuclear fuel wastewater for subsequent reprocessing and reuse is an essential effort toward minimization of long-lived radioactive waste. N-substituted amides and Schiff base ligands are propitious candidates, where extraction occurs via complexation with the uranyl moiety. In this study, we extensively probed chemical bonding in various uranyl complexes, utilizing the local vibrational modes theory alongside QTAIM and NBO analyses. We focused on (i) the assessment of the equatorial O-U and N-U bonding, including the question of chelation, and (ii) how the strength of the axial U
methodQuantum chemistry calculations were performed under the PBE0 level of theory, paired with the relativistic NESCau Hamiltonian, currently implemented in Cologne2020 (interfaced with Gaussian16). Wave functions were expanded in the cc-pwCVTZ-X2C basis set for uranium and Dunning's cc-pVTZ for the remaining atoms. For the bonding properties, we utilized the package LModeA in the local modes analyses, AIMALL in the QTAIM calculations, and NBO 7.0 for the NBO analyses.
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