Effect of Counterions on the Structure and Stability of Aqueous Uranyl(VI) Complexes. A First-Principles Molecular Dynamics Study.
The inclusion of NH4+ as counterions in Car-Parrinello mol. dynamics (CPMD) simulations of anionic uranyl(VI) complexes is proposed as a viable approach to modeling "real" aq. solns. 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 expt. 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. [on SciFinder(R)]
Références
- Titre
- Effect of Counterions on the Structure and Stability of Aqueous Uranyl(VI) Complexes. A First-Principles Molecular Dynamics Study.
- Type de publication
- Article de revue
- Année de publication
- 2009
- Auteurs
- Buhl, Michael, Schreckenbach Georg, Sieffert Nicolas, and Wipff Georges
- Revue
- Inorg. Chem.
- Volume
- 48
- Pagination
- 9977–9979
- ISSN
- 0020-1669
Soumis le 12 avril 2018