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    Hirshfeld surfaces identify inadequacies in computations of intermolecular interactions in crystals: pentamorphic 1,8-dihydroxyanthraquinone

    Access Status
    Fulltext not available
    Authors
    Rohl, Andrew
    Moret, M.
    Kaminsky, W.
    Claborn, Kacey
    McKinnon, J.
    Kahr, B.
    Date
    2008
    Type
    Journal Article
    
    Metadata
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    Citation
    Rohl, Andrew and Moret, Massimo and Kaminsky, Werner and Claborn, Kacey and McKinnon, Joshua and Kahr, Bart. 2008. Hirshfeld surfaces identify inadequacies in computations of intermolecular interactions in crystals: pentamorphic 1,8-dihydroxyanthraquinone. Crystal Growth and Design 8 (12): pp. 4517-4525.
    Source Title
    Crystal Growth and Design
    DOI
    10.1021/cg8005212
    ISSN
    15287483
    Faculty
    Department of Applied Chemistry
    Science and Engineering
    School
    Nanochemistry Research Institute
    URI
    http://hdl.handle.net/20.500.11937/16745
    Collection
    • Curtin Research Publications
    Abstract

    Fingerprint plots of Hirshfeld surfaces were used to locate and analyze the deficiencies in various methodologies employed in the determination of the relative energies of five polymorphs of 1,8-dihydroxyanthraquinone. Nine crystallographically independent molecules were characterized by X-ray crystallography and Hirshfeld surfaces were derived from the X-ray structures. The space groups and number of independent molecules (Z') for each of the polymorphs (1-5) is as follows: (1) P41 (or P43),Z' ) 1; (2) Pca21, Z' ) 2; (3) P1 j, Z' ) 4; (4) P21/n, Z' ) 1; (5) P41212 (or P43212), Z' ) 0.5. Form 1 is the most thermodynamically stable among the reproducible structures, as established by competitive solubility tests, followed by 2 and then 4. The unrestrained structures of the five polymorphs were computed using the CVFF and COMPASS force fields as well as with the density functionalcode, SIESTA.

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