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    Molecular imprisonment: Host response to guest location, orientation, and dynamics in clathrates of Dianin's compound

    Access Status
    Fulltext not available
    Authors
    Lee, J.
    Sobolev, A.
    Turner, M.
    Fuller, Rebecca
    Iversen, B.
    Koutsantonis, G.
    Spackman, M.
    Date
    2014
    Type
    Journal Article
    
    Metadata
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    Citation
    Lee, J. and Sobolev, A. and Turner, M. and Fuller, R. and Iversen, B. and Koutsantonis, G. and Spackman, M. 2014. Molecular imprisonment: Host response to guest location, orientation, and dynamics in clathrates of Dianin's compound. Crystal Growth & Design. 14 (3): pp. 1296-1306.
    Source Title
    Crystal Growth & Design
    DOI
    10.1021/cg4018129
    ISSN
    1528-7483
    School
    School of Molecular and Life Sciences (MLS)
    URI
    http://hdl.handle.net/20.500.11937/68843
    Collection
    • Curtin Research Publications
    Abstract

    Single crystal X-ray diffraction data measured at 100 K for Dianin's compound (DC) and 18 of its clathrates formed with a wide range of guest molecules provide considerable insight into the way the host adjusts to accommodate guest molecules. Detailed information is also obtained regarding the location, orientation, and dynamics of the guests in the host cavity. Although all unit cells are closely similar in size, the host undergoes significant change in response to the imprisonment of its various guests. Enclathration typically results in a larger cell and cavity volume, but for the small molecules methanol, ethanol, and nitromethane the host actually shrinks significantly around the guests in the cavity. In most clathrates, there is evidence of close contacts between atoms in the guest and the phenol -OH group and/or ring of the DC host. The series of clathrates formed by benzene, toluene, and the halobenzenes show the orientation of the benzene ring to be progressively modifed by the increasing size of the substituent atom or group on the ring in a systematic manner that reflects functional group contributions to van der Waals volumes. © 2014 American Chemical Society.

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