On the Flexibility of Metal-Organic Frameworks.
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 o...
| Publicado en: | Journal of the American Chemical Society Vol. 136; no. 6; pp. 2228 - 2232 |
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| Autores principales: | , , , |
| Formato: | Artículo |
| Publicado: |
American Chemical Society
2/12/2014
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| Materias: | |
| Acceso en línea: | Ver este registro en EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=hlh&AN=94711326&site=ehost-live header: @attributes: shortDbName: hlh uiTerm: 94711326 longDbName: Humanities International Complete uiTag: AN controlInfo: bkinfo: jinfo: jid: 00027863 ACS jtl: Journal of the American Chemical Society issn: 00027863 maglogo: N pubinfo: dt: 2/12/2014 vid: 136 iid: 6 pid: 997 pub: American Chemical Society artinfo: ui: 94711326 10.1021/ja411673b ppf: 2228 ppct: 4 formats: tig: atl: On the Flexibility of Metal-Organic Frameworks. aug: au: Sarkisov, Lev Martin, Richard L. Haranczyk, Maciej Smit, Berend affil: Institute for Materials and Processes, School of Engineering, The University of Edinburgh, Edinburgh EH9 3JL, United Kingdom Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720-8139, United States Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720-8139, United States Department of Chemical and Biomolecular Engineering, University of California, Berkeley, California 94720, United States su: Metal-organic frameworks Materials science Flexible structures Carboxylates Structural frames sug: subj: Metal-organic frameworks Materials science Flexible structures Carboxylates Structural frames ab: 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. pubtype: Academic Journal doctype: Article src: R language: English refInfo: copyright: @attributes: flag: Y dt: @attributes: year: 2014 holdings: @attributes: islocal: N |
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