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Interaction of methanol with the flexible metal-organic framework MIL-53(Fe) observed by inelastic neutron scattering
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Munn, Alexis S., Ramirez-Cuesta, Anibal J., Millange, Franck and Walton, Richard I. (2013) Interaction of methanol with the flexible metal-organic framework MIL-53(Fe) observed by inelastic neutron scattering. Chemical Physics , Volume 427 . pp. 30-37. doi:10.1016/j.chemphys.2013.05.017
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Official URL: http://dx.doi.org/10.1016/j.chemphys.2013.05.017
Abstract
In situ powder X-ray diffraction and thermogravimetry show that the iron(III) carboxylate material MIL-53(Fe) expands in two steps upon exposure to methanol vapour to give a ‘half open’ phase and then a fully expanded structure; these correspond to the uptake of one and two molar equivalents of methanol, respectively. This knowledge allows interpretation of inelastic neutron scattering (INS) spectra, measured using TOSCA at ISIS, of the solid loaded with various amounts of water, methanol or d3-methanol (CD3OH), aided also by DFT simulation of INS spectra of the analogous MIL-53(Al) structure. The key signature of the expansion and contraction of the structure is the shift of bands in the 400 cm−1 region: these are assigned as due to the librations of the terephthalate rings, involving motions that result in distortion of the aromatic ring and a rocking motion of the aromatic ring about the bonds to the carboxylate groups.
| Item Type: | Journal Article | ||||
|---|---|---|---|---|---|
| Subjects: | Q Science > QC Physics | ||||
| Divisions: | Faculty of Science > Chemistry | ||||
| Library of Congress Subject Headings (LCSH): | Organometallic compounds, Neutrons -- Scattering, Porosity, Vibrational spectra, Methanol | ||||
| Journal or Publication Title: | Chemical Physics | ||||
| Publisher: | Elsevier BV | ||||
| ISSN: | 0301-0104 | ||||
| Official Date: | 2013 | ||||
| Dates: |
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| Volume: | Volume 427 | ||||
| Page Range: | pp. 30-37 | ||||
| DOI: | 10.1016/j.chemphys.2013.05.017 | ||||
| Status: | Peer Reviewed | ||||
| Publication Status: | Published | ||||
| Access rights to Published version: | Restricted or Subscription Access | ||||
| Funder: | Seventh Framework Programme (European Commission) (FP7), Advantage West Midlands (AWM), European Regional Development Fund (ERDF) | ||||
| Grant number: | 228862 (FP7) |
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