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• W2902330897 abstract "Extracting uranium from seawater remains a formidable challenge because of its extremely low concentration of 3.3 ppb. State-of-the-art polymeric sorbents employ both amidoximate and carboxylate groups on the side chains to achieve optimal U uptake and selectivity, but little is known about the synergistic effect between the two functional groups in binding with uranyl. Herein, we simulated the binding of a model amidoximate-carboxylate bifunctional ligand with uranyl using a combination of theoretical methods. Gas-phase quantum-mechanical calculations showed a chelate binding of a η2 amidoximate and a monodentate carboxylate to uranyl. Ab initio molecular dynamics (MD) simulations in an explicit water solvation model confirmed the stability of the chelate mode. Classical MD and free-energy simulations in 0.5 M NaCl showed that the carboxylate group binds first to uranyl, leading to a loose intermediate state, and then, the amidoximate group binds, resulting in a more stable and tight chelate state. Binding of the second bifunctional ligand follows a similar process, and the two ligands prefer a trans configuration around the uranyl group. The simulated free energies indicate that the two bifunctional ligands bind with uranyl 55 kJ/mol stronger than the two ligands with only amidoximate groups. This work suggests an important synergy between amidoximate and carboxylate groups in binding uranyl." @default.
• W2902330897 created "2018-12-11" @default.
• W2902330897 creator A5002346545 @default.
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• W2902330897 date "2018-11-28" @default.
• W2902330897 modified "2023-09-25" @default.
• W2902330897 title "Understanding the Binding of a Bifunctional Amidoximate–Carboxylate Ligand with Uranyl in Seawater" @default.
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• W2902330897 doi "https://doi.org/10.1021/acs.jpcb.8b08345" @default.
• W2902330897 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/30484640" @default.
• W2902330897 hasPublicationYear "2018" @default.
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