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Issue 15, 2017
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The origin of the measured chemical shift of 129Xe in UiO-66 and UiO-67 revealed by DFT investigations

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Abstract

The NMR chemical shift of the xenon isotope 129Xe inside the metal–organic frameworks (MOFs) UiO-66 and UiO-67 (UiO – University of Oslo) has been investigated both with density functional theory (DFT) and in situ high-pressure 129Xe NMR measurements. The experiments reveal a decrease of the total chemical shift comparing the larger isoreticular MOF (UiO-67) with the smaller one (UiO-66), even though one may expect an increase due to the higher amount of adsorbed Xe atoms. We are able to calculate contributions to the chemical shift individually. This allows us to evaluate the shift inside the different pores independently. To compare the theoretical results with the experimental ones, we performed molecular dynamics simulations of Xe in the MOFs. For this purpose, the pores were completely filled with Xe to gain insight into the distribution of Xe at high pressures. The resulting trend of the total shift agrees well between the theoretical predictions and the experiments. Moreover, we are able to describe specific contributions to the total shift per pore, explaining the experimental behavior at an atomistic level.

Graphical abstract: The origin of the measured chemical shift of 129Xe in UiO-66 and UiO-67 revealed by DFT investigations

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Publication details

The article was received on 08 Feb 2017, accepted on 21 Mar 2017 and first published on 23 Mar 2017


Article type: Paper
DOI: 10.1039/C7CP00852J
Citation: Phys. Chem. Chem. Phys., 2017,19, 10020-10027
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    The origin of the measured chemical shift of 129Xe in UiO-66 and UiO-67 revealed by DFT investigations

    K. Trepte, J. Schaber, S. Schwalbe, F. Drache, I. Senkovska, S. Kaskel, J. Kortus, E. Brunner and G. Seifert, Phys. Chem. Chem. Phys., 2017, 19, 10020
    DOI: 10.1039/C7CP00852J

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