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Effect of counterions on the structure and stability of aqueous uranyl(VI) complexes. A first-principles molecular dynamics study

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dc.contributor.authorBuehl, Michael
dc.contributor.authorSchreckenbach, Georg
dc.contributor.authorSieffert, Nicolas
dc.contributor.authorWipff, Georges
dc.date.accessioned2011-03-31T15:01:07Z
dc.date.available2011-03-31T15:01:07Z
dc.date.issued2009-11-02
dc.identifier.citationBuehl , M , Schreckenbach , G , Sieffert , N & Wipff , G 2009 , ' Effect of counterions on the structure and stability of aqueous uranyl(VI) complexes. A first-principles molecular dynamics study ' , Inorganic Chemistry , vol. 48 , no. 21 , pp. 9977-9979 . https://doi.org/10.1021/ic901298qen
dc.identifier.issn0020-1669
dc.identifier.otherPURE: 5310952
dc.identifier.otherPURE UUID: 29e22079-5147-4348-9c43-92247565fc2f
dc.identifier.otherWOS: 000270987400007
dc.identifier.otherScopus: 72949120902
dc.identifier.otherORCID: /0000-0002-1095-7143/work/48131754
dc.identifier.urihttp://hdl.handle.net/10023/1752
dc.description.abstractThe inclusion of NH4+ as counterions in Car-Parrinello molecular dynamics (CPMD) simulations of anionic uranyl(VI) complexes is proposed as a viable approach to modeling "real" aqueous solutions. For [UO2F4(H2O)](2-) in water, it is shown that the inclusion of two NH4+ ions strengthens the bond between uranyl and the water ligand by ca. 2 kcal/mol, improving the accordance with experiment. According to CPMD simulations for [UO2X5]-[NH4](3) (X = F, OH) in water, the fifth fluoride is bound much stronger than the fifth OH-. Implications for a recently proposed model for oxygen exchange in uranyl hydroxide are discussed.
dc.format.extent3
dc.language.isoeng
dc.relation.ispartofInorganic Chemistryen
dc.rightsThis document is the Accepted Manuscript version of a Published Work that appeared in final form in Inorganic Chemistry, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see DOI: 10.1021/ic901298qen
dc.subjectDensity-functional Theoryen
dc.subjectionen
dc.subjectExchangeen
dc.subjectWateren
dc.subjectQD Chemistryen
dc.subject.lccQDen
dc.titleEffect of counterions on the structure and stability of aqueous uranyl(VI) complexes. A first-principles molecular dynamics studyen
dc.typeJournal articleen
dc.description.versionPostprinten
dc.contributor.institutionUniversity of St Andrews. School of Chemistryen
dc.contributor.institutionUniversity of St Andrews. EaSTCHEMen
dc.identifier.doihttps://doi.org/10.1021/ic901298q
dc.description.statusPeer revieweden


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