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Diffusion of benzene in the breathing metal-organic framework MIL-53(Cr) : A joint experimental-computational investigation. / Kolokolov, D. I.; Jobic, H.; Rives, S. et al.

In: Journal of Physical Chemistry C, Vol. 119, No. 15, 16.04.2015, p. 8217-8225.

Research output: Contribution to journal › Article › peer-review

Harvard

Kolokolov, DI, Jobic, H, Rives, S, Yot, PG, Ollivier, J, Trens, P, Stepanov, AG & Maurin, G 2015, 'Diffusion of benzene in the breathing metal-organic framework MIL-53(Cr): A joint experimental-computational investigation', Journal of Physical Chemistry C, vol. 119, no. 15, pp. 8217-8225. https://doi.org/10.1021/acs.jpcc.5b01465

APA

Kolokolov, D. I., Jobic, H., Rives, S., Yot, P. G., Ollivier, J., Trens, P., Stepanov, A. G., & Maurin, G. (2015). Diffusion of benzene in the breathing metal-organic framework MIL-53(Cr): A joint experimental-computational investigation. Journal of Physical Chemistry C, 119(15), 8217-8225. https://doi.org/10.1021/acs.jpcc.5b01465

Vancouver

Kolokolov DI, Jobic H, Rives S, Yot PG, Ollivier J, Trens P et al. Diffusion of benzene in the breathing metal-organic framework MIL-53(Cr): A joint experimental-computational investigation. Journal of Physical Chemistry C. 2015 Apr 16;119(15):8217-8225. doi: 10.1021/acs.jpcc.5b01465

Author

Kolokolov, D. I. ; Jobic, H. ; Rives, S. et al. / Diffusion of benzene in the breathing metal-organic framework MIL-53(Cr) : A joint experimental-computational investigation. In: Journal of Physical Chemistry C. 2015 ; Vol. 119, No. 15. pp. 8217-8225.

BibTeX

@article{f48171f31f374251a809882bc28459d4,
title = "Diffusion of benzene in the breathing metal-organic framework MIL-53(Cr): A joint experimental-computational investigation",
abstract = "A combination of experimental (quasi-elastic neutron scattering and 2H NMR) and computational (molecular dynamics) tools was used to uncover the molecular mobility of benzene trapped inside the flexible channel-type MIL-53 (Cr3+) MOF. This material was shown to undergo a contraction of the structure upon benzene adsorption with the formation of a narrow pore phase with a smaller aperture. This confinement was found to strongly influence the dynamics of the guest: benzene diffuses in a region centered in the middle of the pore by a 1D-jump translational mechanism along the tunnel ruled by the presence of the μ2-OH groups present at the MOF pore wall. This translational diffusion is combined with a fast uniaxial rotational motion around the C6-axis. Any other rotational motion that involves the tumbling of the phenyl rings about the channel axis is much less probable due to a high activation energy barrier (49 kJ mol-1). In this way benzene can be pictured as a rotating disc that diffuses rapidly through the central part of the channel by short jumps between neighboring low energy basins located in the vicinity of the μ2-OH groups of the MIL-53 channels.",
author = "Kolokolov, {D. I.} and H. Jobic and S. Rives and Yot, {P. G.} and J. Ollivier and P. Trens and Stepanov, {A. G.} and G. Maurin",
year = "2015",
month = apr,
day = "16",
doi = "10.1021/acs.jpcc.5b01465",
language = "English",
volume = "119",
pages = "8217--8225",
journal = "Journal of Physical Chemistry C",
issn = "1932-7447",
publisher = "American Chemical Society",
number = "15",

}

RIS

TY - JOUR

T1 - Diffusion of benzene in the breathing metal-organic framework MIL-53(Cr)

T2 - A joint experimental-computational investigation

AU - Kolokolov, D. I.

AU - Jobic, H.

AU - Rives, S.

AU - Yot, P. G.

AU - Ollivier, J.

AU - Trens, P.

AU - Stepanov, A. G.

AU - Maurin, G.

PY - 2015/4/16

Y1 - 2015/4/16

N2 - A combination of experimental (quasi-elastic neutron scattering and 2H NMR) and computational (molecular dynamics) tools was used to uncover the molecular mobility of benzene trapped inside the flexible channel-type MIL-53 (Cr3+) MOF. This material was shown to undergo a contraction of the structure upon benzene adsorption with the formation of a narrow pore phase with a smaller aperture. This confinement was found to strongly influence the dynamics of the guest: benzene diffuses in a region centered in the middle of the pore by a 1D-jump translational mechanism along the tunnel ruled by the presence of the μ2-OH groups present at the MOF pore wall. This translational diffusion is combined with a fast uniaxial rotational motion around the C6-axis. Any other rotational motion that involves the tumbling of the phenyl rings about the channel axis is much less probable due to a high activation energy barrier (49 kJ mol-1). In this way benzene can be pictured as a rotating disc that diffuses rapidly through the central part of the channel by short jumps between neighboring low energy basins located in the vicinity of the μ2-OH groups of the MIL-53 channels.

AB - A combination of experimental (quasi-elastic neutron scattering and 2H NMR) and computational (molecular dynamics) tools was used to uncover the molecular mobility of benzene trapped inside the flexible channel-type MIL-53 (Cr3+) MOF. This material was shown to undergo a contraction of the structure upon benzene adsorption with the formation of a narrow pore phase with a smaller aperture. This confinement was found to strongly influence the dynamics of the guest: benzene diffuses in a region centered in the middle of the pore by a 1D-jump translational mechanism along the tunnel ruled by the presence of the μ2-OH groups present at the MOF pore wall. This translational diffusion is combined with a fast uniaxial rotational motion around the C6-axis. Any other rotational motion that involves the tumbling of the phenyl rings about the channel axis is much less probable due to a high activation energy barrier (49 kJ mol-1). In this way benzene can be pictured as a rotating disc that diffuses rapidly through the central part of the channel by short jumps between neighboring low energy basins located in the vicinity of the μ2-OH groups of the MIL-53 channels.

UR - http://www.scopus.com/inward/record.url?scp=84928041179&partnerID=8YFLogxK

U2 - 10.1021/acs.jpcc.5b01465

DO - 10.1021/acs.jpcc.5b01465

M3 - Article

AN - SCOPUS:84928041179

VL - 119

SP - 8217

EP - 8225

JO - Journal of Physical Chemistry C

JF - Journal of Physical Chemistry C

SN - 1932-7447

IS - 15

ER -

ID: 23332065