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A QM/MM study on the aqueous solvation of the tetrahydroxouranylate [UO 2 (OH) 4 ] 2− complex ion
Author(s) -
Infante Ivan,
van Stralen Bas,
Visscher Lucas
Publication year - 2006
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.20434
Subject(s) - qm/mm , solvation , aqueous solution , chemistry , molecule , ion , solvation shell , computational chemistry , hexa , implicit solvation , chemical physics , molecular dynamics , crystallography , organic chemistry
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. J Comput Chem 27: 1156–1162, 2006