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• W2324254847 abstract "The mechanism by which oxygen bound in UO22+ exchanges with that from water under strong alkaline conditions remains a subject of controversy. Two recent NMR studies independently revealed that the key intermediate species is a binuclear uranyl(VI) hydroxide, presumably of the stoichiometry [(UO2(OH)42–)(UO2(OH)53–)]. The presence of UO2(OH)53– in highly alkaline solution was postulated in earlier experimental studies, yet the species has been little characterized. Quantum-chemical calculations (DFT and MP2) show that hydrolysis of UO2(OH)42– yields UO3(OH)33– preferentially over UO2(OH)53–. X-ray absorption spectroscopy was used to study the uranium(VI) speciation in a highly alkaline solution supporting the existence of a species with three U–O bonds, as expected for UO3(OH)33–. Therefore, we explored the oxygen exchange pathway through the binuclear adduct [(UO2(OH)42–)(UO3(OH)33–)] by quantum-chemical calculations. Assuming that the rate-dominating step is proton transfer between the oxygen atoms, the activation Gibbs energy for the intramolecular proton transfer within [(UO2(OH)42–)(UO3(OH)33–)] at the B3LYP level was estimated to be 64.7 kJ mol–1. This value is in good agreement with the activation energy for “yl”–oxygen exchange in [(UO2(OH)42–)(UO2(OH)53–)] obtained from experiment by Szabó and Grenthe (Inorg. Chem. 2010, 49, 4928–4933), which is 60.8 ± 2.4 kJ mol–1. Both the presence of UO3(OH)33– and the scenario of an “yl”–oxygen exchange through a binuclear species in strong alkaline solution are supported by the present study." @default.
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• W2324254847 date "2014-01-15" @default.
• W2324254847 modified "2023-09-26" @default.
• W2324254847 title "Uranium(VI) Chemistry in Strong Alkaline Solution: Speciation and Oxygen Exchange Mechanism" @default.
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• W2324254847 doi "https://doi.org/10.1021/ic402664n" @default.
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