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    Flexibility in a Metal–Organic Framework Material Controlled by Weak Dispersion Forces: The Bistability of MIL-53(Al)

    Access Status
    Fulltext not available
    Authors
    Walker, A.
    Civalleri, B.
    Slater, B.
    Mellot-Draznieks, C.
    Corà, F.
    Zicovich-Wilson, C.M.
    Román-Pérez, G.
    Soler, J.
    Gale, Julian
    Date
    2010
    Type
    Journal Article
    
    Metadata
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    Citation
    Walker, Andrew M. and Civalleri, Bartolomeo and Slater, Ben and Mellot-Draznieks, Caroline and Corà, Furio and Zicovich-Wilson, Claudio M. and Román-Pérez, Guillermo et al. 2010. Flexibility in a Metal–Organic Framework Material Controlled by Weak Dispersion Forces: The Bistability of MIL-53(Al). Angewandte Chemie-International Edition. 49 (41): pp. 7501-7503.
    Source Title
    Angewandte Chemie-International Edition
    DOI
    10.1002/anie.201002413
    ISSN
    14337851
    School
    Nanochemistry Research Institute (Research Institute)
    URI
    http://hdl.handle.net/20.500.11937/9088
    Collection
    • Curtin Research Publications
    Abstract

    Breathtaking MOFs: DFT calculations reveal that the exceptional, thermally induced density change of the metal–organic framework MIL53(Al) is controlled by a competition between short- and long-range interactions and entropic factors. As shown in the picture (C green, Al cyan, O red, H white), dispersive interactions between the phenyl rings are responsible for stabilizing a narrow-pore form at low temperature. At 325–375 K, vibrational entropy causes the structure to expand markedly, permitting large volumes of light gases to be adsorbed.

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