Large breathing effect in ZIF-65(Zn) with expansion and contraction of the SOD cage

Meizhen Gao, Rui-Kang Huang, Bin Zheng, Pengfei Wang, Qi Shi (), Wei-Xiong Zhang and Jinxiang Dong
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Meizhen Gao: Taiyuan University of Technology
Rui-Kang Huang: Sun Yat-Sen University
Bin Zheng: Xiʹan University of Science and Technology
Pengfei Wang: Chinese Academy of Sciences
Qi Shi: Taiyuan University of Technology
Wei-Xiong Zhang: Sun Yat-Sen University
Jinxiang Dong: Taiyuan University of Technology

Nature Communications, 2022, vol. 13, issue 1, 1-12

Abstract: Abstract The flexibility and guest-responsive behavior of some metal-organic frameworks (MOFs) indicate their potential in the fields of sensors and molecular recognition. As a subfamily of MOFs, the flexible zeolitic imidazolate frameworks (ZIFs) typically feature a small displacive transition due to the rigid zeolite topology. Herein, an atypical reversible displacive transition (6.4 Å) is observed for the sodalite (SOD) cage in flexible ZIF-65(Zn), which represents an unusually large breathing effect compared to other ZIFs. ZIF-65(Zn) exhibits a stepwise II → III → I expansion between an unusual ellipsoidal SOD cage (8.6 Å × 15.9 Å for II) and a spherical SOD cage (15.0 Å for I). The breathing behavior of ZIF-65(Zn) varies depending on the nature of the guest molecules (polarity and shape). Computational simulations are employed to rationalize the differences in the breathing behavior depending on the structure of the ZIF-65(Zn) cage and the nature of the guest-associated host–guest and guest–guest interactions.

Date: 2022
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DOI: 10.1038/s41467-022-32332-x

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