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

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.

Acknowledgements
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

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