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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 ISSN 0301-0104.

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Official URL: http://dx.doi.org/10.1016/j.chemphys.2013.05.017

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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, Engineering and Medicine > 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:
DateEvent
2013Published
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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