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    Investigation of the Linker Swing Motion in the Zeolitic Imidazolate Framework ZIF-90

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    acs.jpcc.8b00018.pdf
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    Description:
    Accepted Manuscript
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    Type
    Article
    Authors
    Zheng, Bin cc
    Fu, Fang
    Wang, Lian Li
    Yang, Limin
    Zhu, Yihan
    Du, Huiling
    KAUST Department
    Advanced Membranes and Porous Materials Research Center
    Biological and Environmental Sciences and Engineering (BESE) Division
    KAUST Catalysis Center (KCC)
    Physical Science and Engineering (PSE) Division
    Date
    2018-03-13
    Online Publication Date
    2018-03-13
    Print Publication Date
    2018-04-05
    Permanent link to this record
    http://hdl.handle.net/10754/627366
    
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    Abstract
    The linker swing motion in the zeolitic imidazolate framework ZIF-90 is investigated by density functional theory (DFT) calculation, molecular dynamics (MD) and grand-canonical Monte Carlo (GCMC) simulations. The relation between the terminal aldehyde group rotation and the linker swing motion is revealed. The extremely high activation energy of the linker swing motion in ZIF-90 can be attributed to the asymmetric geometry and electron distribution of aldehyde groups. The change in the gate structure resulting from the linker rotation is used to understand the guest adsorption in ZIF-90. This study shows that it is possible to tune the linker swing motion and then the properties of ZIF-90 by manipulating the terminal group rotation. The results highlight the importance of considering the internal freedom effects to correctly describe the linker swing motion and the flexibility of metal-organic frameworks (MOFs).
    Citation
    Zheng B, Fu F, Wang LL, Yang L, Zhu Y, et al. (2018) Investigation of the Linker Swing Motion in the Zeolitic Imidazolate Framework ZIF-90. The Journal of Physical Chemistry C. Available: http://dx.doi.org/10.1021/acs.jpcc.8b00018.
    Sponsors
    This work was supported by the Natural Science Foundation of China under grant 21503165, Shaanxi Province 100 plan, and the Key Innovation Team of Shaanxi Province (2014KCT-04).
    Publisher
    American Chemical Society (ACS)
    Journal
    The Journal of Physical Chemistry C
    DOI
    10.1021/acs.jpcc.8b00018
    Additional Links
    https://pubs.acs.org/doi/10.1021/acs.jpcc.8b00018
    ae974a485f413a2113503eed53cd6c53
    10.1021/acs.jpcc.8b00018
    Scopus Count
    Collections
    Articles; Biological and Environmental Science and Engineering (BESE) Division; Advanced Membranes and Porous Materials Research Center; Physical Science and Engineering (PSE) Division; KAUST Catalysis Center (KCC)

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