Solvent Structure and the Extended Range Hydration of Cr3+ in Aqueous Solution
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- 作者：Daniel T. Bowron ; Sofia Daz-Moreno
- 刊名：Journal of Physical Chemistry B
- 出版年：2009
- 出版时间：September 3, 2009
- 年：2009
- 卷：113
- 期：35
- 页码：11858-11864
- 全文大小：251K
- 年卷期：v.113,no.35(September 3, 2009)
- ISSN：1520-5207
文摘
H/D isotopic substitution neutron scattering has been used to investigate the short and intermediate range solution structure in a 1 m aqueous solution of chromium nitrate. To improve the reliability of the local structural information on the cation environment, information has been incorporated from available extended X-ray absorption fine structure (EXAFS) spectroscopy data into the applied analytical framework. The markedly different structural sensitivities of the experimental probes allow the construction of a detailed three-dimensional atomistic model using the empirical potential structure refinement (EPSR) technique. The method facilitates the construction of a model that is consistent with regards to both the structural details of the immediate Cr3+ aqua-ion environment and the bulk hydrogen-bonded network of solvent water molecules. The results confirm the suitability of the [Cr(H2O)6]3+ hydrated ion concept to describe the first hydration shell of this cation and clarify how this pseudomolecular unit is structurally incorporated in the longer range aqueous environment.