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

doi:10.1002/jcc.20434

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 Journal › Article › Academic › peer-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 language	English
Pages (from-to)	1156-1162
Journal	Journal of Computational Chemistry
Volume	27
Issue number	11
DOIs	https://doi.org/10.1002/jcc.20434
Publication status	Published - 2006

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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. {\textcopyright} 2006 Wiley Periodicals, Inc.",

author = "I.A.C. Infante and \{Van Stralen\}, B. and L. Visscher",

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AB - 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.

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JF - Journal of Computational Chemistry

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ER -

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

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