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Title: Structure and stability of aquotetrafluorouranyl(VI) in the solid state - Density functional study of [UO2F4(H2O)][NMe4]2·2H2O1,2
Authors: Buehl, Michael
Keywords: Uranyl complexes
Density functional computations
Molecular dynamics
Simulations
Counterion effects
Initio molecular-dynamics
Water-exchange mechanism
Aqueous uranyl(vi) ion
AB-initio
Practical tool
Complexes
Energy
Pseudopotentials
Energetics
QD Chemistry
Issue Date: Jul-2009
Citation: Buehl , M 2009 , ' Structure and stability of aquotetrafluorouranyl(VI) in the solid state - Density functional study of [UO 2 F 4 (H 2 O)][NMe 4 ] 2 ·2H 2 O 1,2 ' Canadian Journal of Chemistry , vol 87 , no. 7 , pp. 818-823 .
Abstract: Periodic density functional computations have been performed for solid [UO2F4(H2O)][NMe4]2·2H(2)O at the BLYP level. A model with disordered fluoro and aquo ligands in the uranyl anion is significantly lower in energy than one with a symmetrical assignment of these sites, which was favored in the original X-ray crystallography study. According to optimized energies and Car-Parrinello molecular dynamics (CPMD) simulations, the [UO2F4(H2O)]2- ion in the solid is stable with respect to loss of the coordinated water molecule. In contrast, CPMD simulations had found this ligand to be unbound in aqueous solution. The role of the counterions in stabilizing the higher coordination number in the crystal is discussed.
Version: Postprint
Status: Peer reviewed
URI: http://hdl.handle.net/10023/1754
DOI: http://dx.doi.org/10.1139/V08-182
ISSN: 0008-4042
Type: Journal article
Rights: This is the author's revised version after peer review. Published version of this article (c) NRC Research Press is available from DOI: 10.1139/V08-182
Appears in Collections:University of St Andrews Research
Chemistry Research



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