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Title: Anisotropic thermal and guest-induced responses of an ultramicroporous framework with rigid linkers
Authors: Auckett, JE
Duyker, SG
Izgorodina, EI
Hawes, CS
Turner, DR
Batten, SR
Peterson, VK
Keywords: Density functional method
Thermal expansion
Neutron diffraction
Crystal lattices
Issue Date: 16-Feb-2018
Publisher: John Wiley & Sons, Inc
Citation: Auckett, J. E., Duyker, S. G., Izgorodina, E. I., Hawes, C. S., Turner, D. R., Batten, S. R., & Peterson, V. K. (2018). Anisotropic thermal and guest-induced responses of an ultramicroporous framework with rigid linkers. Chemistry-A European Journal, 24(19), 4774-4779. doi:10.1002/chem.201800261
Abstract: The interdependent effects of temperature and guest uptake on the structure of the ultramicroporous metal–organic framework [Cu3(cdm)4] (cdm=C(CN)2(CONH2)−) were explored in detail by using in situ neutron scattering and density functional theory calculations. The tetragonal lattice displays an anisotropic thermal response related to a hinged “lattice-fence” mechanism, unusual for this topology, which is facilitated by pivoting of the rigid cdm anion about the Cu nodes. Calculated pore-size metrics clearly illustrate the potential for temperature-mediated adsorption in ultramicroporous frameworks due to thermal fluctuations of the pore diameter near the value of the target guest kinetic diameter, though in [Cu3(cdm)4] this is counteracted by a competing contraction of the pore with increasing temperature as a result of the anisotropic lattice response. © 2018 Wiley-VCH Verlag GmbH & Co.
ISSN: 1521-3765
Appears in Collections:Journal Articles

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