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A QM/MM study on the aqueous solvation of the tetrahydroxouranylate [UO2(OH)4]2− complex ion

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. © 2006 Wiley Periodicals, Inc. J Comput Chem 27: 1156–1162, 2006