Anisotropic Thermal and Guest-Induced Responses of an Ultramicroporous Framework with Rigid Linkers

Josie Auckett, Samuel G Duyker, Ekaterina Izgorodina, Chris S Hawes, David R Turner, Stuart R Batten, Vanessa Peterson

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1 Citation (Scopus)

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.

Original languageEnglish
Pages (from-to)4774-4779
Number of pages6
JournalChemistry - A European Journal
Volume24
Issue number19
DOIs
Publication statusPublished - 3 Apr 2018

Keywords

  • density functional calculations
  • gas sorption
  • metal–organic frameworks
  • negative thermal expansion
  • neutron diffraction

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