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Flexibility in MOFs: Do scalar and group-theoretical counting rules work?

Marmier, A.; Evans, K. E.

Flexibility in MOFs: Do scalar and group-theoretical counting rules work? Thumbnail


Authors

Arnaud Marmier Arnaud.Marmier@uwe.ac.uk
Senior Lecturer in Mechanical Engineering

K. E. Evans



Abstract

© The Royal Society of Chemistry 2016. We investigate the ability of counting rules drafted from engineering to predict the flexibility or rigidity of bar-and-joint or body-and-joint assemblies representing metal organic frameworks. We show that while scalar counting rules are not reliable, group-theoretical approaches are able to disentangle mechanisms from states of self-stress and to predict the existence of flexible mechanisms. We give several detailed examples of such calculations, highlighting the fact that behind an abstract exterior they are in fact easy to apply and similar to the method used to obtain molecular vibrations. We also correct a slight misinterpretation of the rigidity of IRMOF-1.

Citation

Marmier, A., & Evans, K. E. (2016). Flexibility in MOFs: Do scalar and group-theoretical counting rules work?. Dalton Transactions, 45(10), 4360-4369. https://doi.org/10.1039/c5dt03586d

Journal Article Type Article
Acceptance Date Dec 18, 2015
Online Publication Date Dec 23, 2015
Publication Date Mar 14, 2016
Deposit Date Jun 16, 2016
Publicly Available Date Dec 23, 2016
Journal Dalton Transactions
Print ISSN 1477-9226
Electronic ISSN 1477-9234
Publisher Royal Society of Chemistry
Peer Reviewed Peer Reviewed
Volume 45
Issue 10
Pages 4360-4369
DOI https://doi.org/10.1039/c5dt03586d
Keywords metal organic frameworks, MOFs
Public URL https://uwe-repository.worktribe.com/output/921144
Publisher URL http://dx.doi.org/10.1039/C5DT03586D

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