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Flexibility in a Metal–Organic Framework Material Controlled by Weak Dispersion Forces: The Bistability of MIL‐53(Al)
Author(s) -
Walker Andrew M.,
Civalleri Bartolomeo,
Slater Ben,
MellotDraznieks Caroline,
Corà Furio,
ZicovichWilson Claudio M.,
RománPérez Guillermo,
Soler José M.,
Gale Julian D.
Publication year - 2010
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.201002413
Subject(s) - cyan , bistability , flexibility (engineering) , metal organic framework , london dispersion force , dispersion (optics) , entropy (arrow of time) , adsorption , materials science , metal , chemical physics , nanotechnology , condensed matter physics , chemistry , thermodynamics , physics , optoelectronics , organic chemistry , molecule , optics , mathematics , van der waals force , statistics
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.