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Comparison of the Dynamics of MIL-53(Cr) and MIL-47(V) Frameworks Using Neutron Scattering and DFT Methods Full article

Conference 4th International Workshop on Dynamics in Confinement
03-05 Mar 2010 , Grenoble
Journal European Physical Journal: Special Topics
ISSN: 1951-6355 , E-ISSN: 1951-6401
Output data Year: 2010, Volume: 189, Number: 1, Pages: 263-271 Pages count : 9 DOI: 10.1140/epjst/e2010-01331-y
Tags INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; METAL-ORGANIC FRAMEWORKS; WAVE BASIS-SET; TRANSITION; SIMULATION; SOLIDS
Authors Kolokolov D.I. 1,2 , Jobic H. 1 , Stepanov A.G. 2 , Plazanet M. 3 , Zbiri M. 4 , Ollivier J. 4 , Guillerm V. 5 , Devic T. 5 , Serre C. 5 , Férey G. 5
Affiliations
1 Institut de Recherches sur la Catalyse et l’Environnement de Lyon, CNRS, UMR 5256, Universite Lyon 1, 2 avenue Albert Einstein, 69626 Villeurbanne, France
2 Boreskov Institute of Catalysis, Siberian Branch of the Russian Academy of Science, Prospekt Akademika, Lavrentieva 5, Novosibirsk 630090, Russia
3 Laboratoire de Spectrometrie Physique, CNRS, Universite Joseph Fourier, BP. 87, 38402 Saint-Martin-d’Heres, France
4 Institut Laue-Langevin, BP. 156, 38042 Grenoble, France
5 Institut Lavoisier, UMR CNRS 8180, Universite de Versailles Saint-Quentin-en-Yvelines, 78035 Versailles Cedex, France

Funding (2)

1 Russian Foundation for Basic Research 09-03-93113
2 The French National Research Agency

Abstract: The low-frequency modes of MIL-47(V) and MIL-53(Cr) frameworks have been measured by inelastic neutron scattering. The librational modes of benzene are very close in frequency in the two structures. First-principles calculations have been performed to assign the measured spectra. The calculated values of the rotational barriers of the benzene rings are in reasonable agreement with experimental data. The relatively large barriers (413–588 meV) explain the absence of quasi-elastic broadening on the neutron time scale.
Cite: Kolokolov D.I. , Jobic H. , Stepanov A.G. , Plazanet M. , Zbiri M. , Ollivier J. , Guillerm V. , Devic T. , Serre C. , Férey G.
Comparison of the Dynamics of MIL-53(Cr) and MIL-47(V) Frameworks Using Neutron Scattering and DFT Methods
European Physical Journal: Special Topics. 2010. V.189. N1. P.263-271. DOI: 10.1140/epjst/e2010-01331-y WOS Scopus РИНЦ ANCAN OpenAlex
Dates:
Submitted: Sep 1, 2010
Accepted: Sep 14, 2010
Published print: Oct 1, 2010
Published online: Nov 12, 2010
Identifiers:
Web of science: WOS:000284101100026
Scopus: 2-s2.0-78449248799
Elibrary: 16702853
Chemical Abstracts: 2012:7111
Chemical Abstracts (print): 157:340763
OpenAlex: W2148547720
Citing:
DB Citing
Web of science 35
Scopus 34
Elibrary 32
OpenAlex 34
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