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    Neutron diffraction study of lithium hydrogen phthalate monohydrate: A material with two very short intramolecular O⋅⋅⋅H⋅⋅⋅O hydrogen bonds

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    Issue Date
    1985
    Author
    Küppers, Horst
    Takusagawa, Fusao
    Koetzle, Thomas F.
    Publisher
    American Institute of Physics
    Type
    Article
    Article Version
    Scholarly/refereed, publisher version
    Metadata
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    Abstract
    The structure of lithium hydrogen phthalate monohydrate has been refined based upon neutron diffraction data obtained at three temperatures: 15, 100, and 298 K. All bond distances have been determined with precision better than 0.002 Å. The two crystallographically independent hydrogen phthalate anions in the unit cell both possess very short intramolecular O⋅⋅⋅H⋅⋅⋅O hydrogen bonds with O⋅⋅⋅O≊2.4 Å and ∠O⋅⋅⋅H⋅⋅⋅O≊170°. One of these linkages is very decidedly asymmetric, with O⋅⋅⋅H=1.122(1) Å and H⋅⋅⋅O=1.294(1) Å at 15 K, reflecting the fact that the two O atoms have quite different environments in the crystal. The second O⋅⋅⋅H⋅⋅⋅O bond is more nearly symmetric, with O⋅⋅⋅H=1.195(1) Å and H⋅⋅⋅O=1.205(1) Å at 15 K, but the difference between the two distances is still significant. The asymmetry of the short hydrogen bonds appears somewhat more pronounced at 298 K than at the lower temperatures. A corresponding shift with temperature of the H atom in the short intramolecular hydrogen bond was found previously in 2,3‐pyridinedicarboxylic acid, which has a molecular geometry similar to that found here.
    Description
    Copyright 1985 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in The Journal of Chemical Physics and may be found at http://dx.doi.org/10.1063/1.448550.
    URI
    http://hdl.handle.net/1808/17527
    DOI
    https://doi.org/10.1063/1.448550
    Collections
    • Molecular Biosciences Scholarly Works [575]
    Citation
    Küppers, Horst, Fusao Takusagawa, and Thomas F. Koetzle. "Neutron Diffraction Study of Lithium Hydrogen Phthalate Monohydrate: A Material with Two Very Short Intramolecular O⋅⋅⋅H⋅⋅⋅O Hydrogen Bonds." The Journal of Chemical Physics 82.12 (1985): 5636. http://dx.doi.org/10.1063/1.448550.

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    Contact KU ScholarWorks
    785-864-8983
    KU Libraries
    1425 Jayhawk Blvd
    Lawrence, KS 66045
    785-864-8983

    KU Libraries
    1425 Jayhawk Blvd
    Lawrence, KS 66045
    Image Credits
     

     

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