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Journal of the American Chemical Society
Article . 2014 . Peer-reviewed
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On the Flexibility of Metal–Organic Frameworks

Authors: Sarkisov, Lev; id_orcid 0000-0001-7637-7670; Martin, Richard L.; Haranczyk, Maciej; Smit, Berend;

On the Flexibility of Metal–Organic Frameworks

Abstract

Occasional, large amplitude flexibility in metal-organic frameworks (MOFs) is one of the most intriguing recent discoveries in chemistry and material science. Yet, there is at present no theoretical framework that permits the identification of flexible structures in the rapidly expanding universe of MOFs. Here, we propose a simple method to predict whether a MOF is flexible, based on treating it as a system of rigid elements, connected by hinges. This proposition is correct in application to MOFs based on rigid carboxylate linkers. We validate the method by correctly classifying known experimental MOFs into rigid and flexible groups. Applied to hypothetical MOFs, the method reveals an abundance of flexibility phenomena, and this seems to be at odds with the proportion of flexible structures among experimentally known MOFs. We speculate that the flexibility of a MOF may constitute an intrinsic impediment on its experimental realization. This highlights the importance of systematic prediction of large amplitude flexibility regimes in MOFs.

Country
United Kingdom
Keywords

MIL-53, MOLECULAR-DYNAMICS SIMULATIONS, Crystal structure, CO2 ADSORPTION, RETICULAR CHEMISTRY, NETS, TAXONOMY, RAY-POWDER DIFFRACTION, BREATHING TRANSITIONS, MOFS, Metal organic framework, DESIGN, Chemical structure, DEFORMATION, Flexibility

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    208
    popularity
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    influence
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    This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
    Top 1%
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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
208
Top 1%
Top 10%
Top 1%
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