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

Marmier, A.; Evans, K. E.

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.

• 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
• Contract Date: Jun 16, 2016