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| Title: | Effect of counterions on the structure and stability of aqueous uranyl(VI) complexes. A first-principles molecular dynamics study |
| Authors: | Buehl, Michael
Schreckenbach, Georg
Sieffert, Nicolas
Wipff, Georges |
| Keywords: | Density-functional Theory
ion
Exchange
Water
QD Chemistry |
| Issue Date: | 2-Nov-2009 |
| Citation: | Buehl , 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 . |
| Abstract: | The 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. |
| Version: | Postprint |
| Status: | Peer reviewed |
| URI: | http://hdl.handle.net/10023/1752 |
| DOI: | http://dx.doi.org/10.1021/ic901298q |
| ISSN: | 0020-1669 |
| Type: | Journal article |
| Rights: | This 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/ic901298q |
| Appears in Collections: | University of St Andrews Research
Chemistry Research
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