Flexibility in a Metal–Organic Framework Material Controlled by Weak Dispersion Forces: The Bistability of MIL-53(Al)
Access Status
Fulltext not available
Authors
Walker, A.
Civalleri, B.
Slater, B.
Mellot-Draznieks, C.
Corà, F.
Zicovich-Wilson, C.M.
Román-Pérez, G.
Soler, J.
Gale, Julian
Date
2010Type
Journal Article
Metadata
Show full item recordCitation
Walker, Andrew M. and Civalleri, Bartolomeo and Slater, Ben and Mellot-Draznieks, Caroline and Corà, Furio and Zicovich-Wilson, Claudio M. and Román-Pérez, Guillermo et al. 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.
Source Title
Angewandte Chemie-International Edition
ISSN
School
Nanochemistry Research Institute (Research Institute)
Collection
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 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.