A QM/MM study on the aqueous solvation of the tetrahydroxouranylate [UO2(OH)4]2- complex ion |
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Authors: | Infante Ivan van Stralen Bas Visscher Lucas |
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Institution: | Section Theoretical Chemistry, Faculty of Sciences, Vrije Universiteit Amsterdam, De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands. |
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Abstract: | We report a QM augmented QM/MM study on the coordination of the tetrahydroxouranylate ion in aqueous solution. QM/MM geometry optimizations followed by full QM single-point calculations on the optimized structures show that a hexa-coordinated structure is more stable than the hepta-coordinated structure by 43 kJ/mol. Charge transfer of the tetrahydroxouranylate to the solvating water molecules is relatively modest, and can be modeled by including a solvation layer consisting of 12 explicit water molecules. |
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Keywords: | DFT QM/MM [UO2(OH)4]2? coordination numbers uranyl charge transfer |
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