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Direct determination of ionic solvation from neutron diffraction.

A H Narten, R L Hahn

    Science (New York, N.Y.)
    |September 24, 1982
    PubMed
    Summary
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    Neutron diffraction directly probes ion-water interactions in neodymium trichloride solutions. Results reveal a distinct hydration sphere with 8.6 oxygen atoms and 16.7 deuterium atoms per ion.

    Area of Science:

    • Chemistry
    • Physical Chemistry
    • Materials Science

    Background:

    • Ionic solvation is crucial for understanding electrolyte solutions.
    • Traditional methods like spectroscopy and thermodynamics provide indirect information.
    • Direct probing of ion-water interactions has been a long-standing challenge.

    Purpose of the Study:

    • To directly investigate the hydration structure of neodymium ions in solution.
    • To utilize neutron diffraction for unambiguous determination of ion-water coordination.
    • To characterize the spatial arrangement of water molecules around neodymium ions.

    Main Methods:

    • Neutron diffraction experiments were performed on neodymium trichloride solutions in heavy water.
    • Isotopic substitution of neodymium ions was employed to isolate specific ion-water signals.

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  • Analysis of scattering data provided radial distribution functions for oxygen and deuterium atoms.

    • Main Results:

    • A well-defined first hydration sphere around each neodymium ion was identified.
    • Each neodymium ion is coordinated by 8.6 oxygen atoms at 2.48 angstroms.
    • 16.7 deuterium atoms were located at 3.13 angstroms, indicating water molecules oriented with deuterium away from the cation.

    Conclusions:

    • Neutron diffraction offers a direct and unambiguous method for studying ionic solvation.
    • The neodymium ion exhibits a specific and ordered hydration shell structure.
    • This detailed structural information enhances our understanding of ion-water interactions in electrolytes.