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Flexibility in a metal-organic framework material controlled by weak dispersion forces: The bistability of MIL-53(Al)

Walker, AM; Civalleri, B; Slater, B; Mellot-Draznieks, C; Corà, F; Zicovich-Wilson, CM; Román-Pérez, G; (2010) Flexibility in a metal-organic framework material controlled by weak dispersion forces: The bistability of MIL-53(Al). Angewandte Chemie - International Edition , 49 (41) pp. 7501-7503. 10.1002/anie.201002413.

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Abstract

Breathtaking MOFs: DFT calculations reveal that the exceptional, thermally induced density change of the metal-organic framework MIL53(Al) is controlled by a competition between shortand long-range interactions and entropic factors. As shown in the picture (C green, Al cyan, O red, H white), dispersive interactions between the phenyl rings are responsible for stabilizing a narrow-pore form at low temperature. At 325-375 K, vibrational entropy causes the structure to expand markedly, permitting large volumes of light gases to be adsorbed. © 2010 Wiley-VCH Verlag GmbH & Co. KGaA.

Type: Article
Title: Flexibility in a metal-organic framework material controlled by weak dispersion forces: The bistability of MIL-53(Al)
DOI: 10.1002/anie.201002413
Keywords: Density functional calculations, Dispersion interactions, Gas adsorption, Metal-organic frameworks, Scaffold breathing
UCL classification: UCL > School of BEAMS > Faculty of Maths and Physical Sciences
UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry
URI: http://discovery.ucl.ac.uk/id/eprint/1362246
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