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Hydrogen and Higher Shell Contributions in Zn2+, Ni2+, and Co2+ Aqueous Solutions: An X-ray Absorption Fine Structure and Molecular Dynamics Study
Abstract
A detailed investigation of the hydration structure of Zn2+, Ni2+, and Co2+ in water solutions has been carried out combining X-ray absorption fine structure (EXAFS) spectroscopy and Molecular Dynamics (MD) simulations. The first quantitative analysis of EXAFS from hydrogen atoms in 3d transition metal ions in aqueous solutions has been carried out and the ion-hydrogen interactions have been found to provide a detectable contribution to the EXAFS spectra. An accurate determination of the structural parameters associated with the first hydration shell has been performed and compared with previous experimental results. No evidence of significant contributions from the second hydration shell to the EXAFS signal has been found for these solutions, while the inclusion of the hydrogen signal has been found to be important in performing a quantitative analysis of the experimental data. The high-frequency contribution present in the EXAFS spectra has been found to be due to multiple scattering (MS) effects inside the ion-oxygen first coordination shell. MD has been used to generate three-body distribution functions from which a reliable analysis of the MS contributions to the EXAFS spectra of these systems has been carried out.
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Cited by
Li, P., Roberts, B. P., Chakravorty, D. K., & Merz, K. M. (2013) · Journal of Chemical Theory and Computation · doi:10.1021/ct400146w · Cited by 785
Revised Ionic Radii of Lanthanoid(III) Ions in Aqueous Solution
D’Angelo, P., Zitolo, A., Migliorati, V., Chillemi, G., Duvail, M., Vitorge, P., Abadie, S., & Spezia, R. (2011) · Inorganic Chemistry · doi:10.1021/ic200260r · Cited by 317
Self-citationMei, Y., Sherman, D. M., Liu, W., & Brugger, J. (2013) · Geochimica et Cosmochimica Acta · doi:10.1016/j.gca.2012.10.027 · Cited by 96
Charge Transfer Models of Zinc and Magnesium in Water
Soniat, M., Hartman, L., & Rick, S. W. (2015) · Journal of Chemical Theory and Computation · doi:10.1021/ct501173n · Cited by 34
Metadata
- Authors
- D'Angelo, P., Barone, V., Chillemi, G., Sanna, N., Meyer-Klaucke, W., & Pavel, N. V.
- Venue
- Journal of the American Chemical Society
- Publisher
- American Chemical Society (ACS)
- Published
- 2002-02-07
- Volume
- 124
- Issue
- 9
- Pages
- 1958-1967
- ISSN
- 0002-7863 (ISSN-L)
- 1520-5126
- OpenAlex
- W1983244538
- Cited by
- 197
- References
- 0
- FWCI
- 10.61
- Type
- journal article
- Language
- en
- Open access
- closed
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- D'Angelo, P., Barone, V., Chillemi, G., Sanna, N., Meyer-Klaucke, W., & Pavel, N. V. (2002). Hydrogen and Higher Shell Contributions in Zn2+, Ni2+, and Co2+ Aqueous Solutions: An X-ray Absorption Fine Structure and Molecular Dynamics Study. Journal of the American Chemical Society. https://doi.org/10.1021/ja015685x
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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