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

I.A.C. Infante, B. Van Stralen, L. Visscher

Research output: Contribution to JournalArticleAcademicpeer-review

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. © 2006 Wiley Periodicals, Inc.
Original languageEnglish
Pages (from-to)1156-1162
JournalJournal of Computational Chemistry
Volume27
Issue number11
DOIs
Publication statusPublished - 2006

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