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Flexibility in a Metal–Organic Framework Material Controlled by Weak Dispersion Forces: The Bistability of MIL‐53(Al)

2010; Wiley; Volume: 49; Issue: 41 Linguagem: Inglês

10.1002/anie.201002413

1521-3773

Andrew Walker, Bartolomeo Civalleri, Ben Slater, Caroline Mellot‐Draznieks, Furio Corà, Claudio M. Zicovich‐Wilson, Guillermo Román‐Pérez, José M. Soler, Julian D. Gale,

Organic and Molecular Conductors Research

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 short- and 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. Detailed facts of importance to specialist readers are published as "Supporting Information". Such documents are peer-reviewed, but not copy-edited or typeset. They are made available as submitted by the authors. Please note: The publisher is not responsible for the content or functionality of any supporting information supplied by the authors. Any queries (other than missing content) should be directed to the corresponding author for the article.