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

Bin Zheng, Fang Fu, Lian Li Wang, Limin Yang, Yihan Zhu, Huiling Du

Research output: Contribution to journalArticlepeer-review

8 Scopus citations

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).
Original languageEnglish (US)
Pages (from-to)7203-7209
Number of pages7
JournalThe Journal of Physical Chemistry C
Volume122
Issue number13
DOIs
StatePublished - Mar 13 2018

Fingerprint

Dive into the research topics of 'Investigation of the Linker Swing Motion in the Zeolitic Imidazolate Framework ZIF-90'. Together they form a unique fingerprint.

Cite this