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@ARTICLE{VandeVoorde:167838,
      author       = {Van de Voorde, Ben and Munn, Alexis and Guillou, Nathalie
                      and Millange, Franck and De Vos, Dirk E. and Walton,
                      Richard},
      title        = {{A}dsorption of {N}/{S} heterocycles in the flexible
                      metal–organic framework {MIL}-53({F}e{III}) studied by in
                      situ energy dispersive {X}-ray diffraction},
      journal      = {Physical chemistry, chemical physics},
      volume       = {15},
      number       = {22},
      issn         = {1463-9084},
      address      = {Cambridge},
      publisher    = {RSC Publ.},
      reportid     = {DESY-2014-02164},
      pages        = {8606 - 8615},
      year         = {2013},
      note         = {© The Owner Societies},
      abstract     = {The adsorption of N/S-containing heterocyclic organic
                      molecules in the flexible iron(III) terephthalate MIL-53,
                      FeIII(OH)0.6F0.4(O2C–C6H4–CO2)·(H2O), from the liquid
                      phase was studied with in situ energy dispersive X-ray
                      diffraction (EDXRD), in order to follow the
                      adsorption-induced expansion of the structure. For
                      comparison with the diffraction data, liquid phase
                      adsorption isotherms were recorded for uptake of
                      benzothiophene, benzothiazole and indole in isopropanol and
                      in heptane. The solvent not only influences pore opening but
                      is also a competing guest. The in situ EDXRD experiments
                      allow the kinetics of guest uptake and the competition with
                      solvent to be monitored directly. Indole uptake is limited;
                      this adsorbate is barely capable of opening the closed,
                      either hydrated or dehydrated, MIL-53(Fe) structure, or of
                      penetrating the isopropanol-containing material in the
                      concentration range under study. When isopropanol is used as
                      a solvent, the guest molecules benzothiophene and
                      benzothiazole must be present at a certain threshold
                      concentration before substantial adsorption into the
                      metal–organic framework takes place, eventually resulting
                      in full opening of the structure. The fully expanded
                      structures of benzothiophene or benzothiazole loaded
                      MIL-53(Fe) materials have Imcm symmetry and a unit cell
                      volume of ca. 1600 Å3, and upon uptake of the guest
                      molecules by the closed form (unit cell volume [similar]1000
                      Å3) no intermediate crystalline phases are seen. Successful
                      uptake by MIL-53(Fe) requires that the adsorbate is
                      primarily a good hydrogen bond acceptor; additionally, based
                      on UV-visible spectroscopy, a charge-transfer interaction
                      between the S atoms of benzothiophene and the aromatic rings
                      in the MOF pore wall is proposed.},
      cin          = {DOOR},
      ddc          = {540},
      cid          = {I:(DE-H253)HAS-User-20120731},
      pnm          = {DORIS Beamline F3 (POF2-54G13)},
      pid          = {G:(DE-H253)POF2-F3-20130405},
      experiment   = {EXP:(DE-H253)D-F3-20150101},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000319006100017},
      pubmed       = {pmid:23439974},
      doi          = {10.1039/c3cp44349c},
      url          = {https://bib-pubdb1.desy.de/record/167838},
}