NMR relaxation and modelling study of the dynamics of SF6 and Xe in porous organic cages

Pär Håkansson; Muhammad Asadullah Javed; Sanna Komulainen; Linjiang Chen; Daniel Holden; Tom Hasell; Andrew Cooper; Perttu Lantto; Ville-Veikko Telkki

doi:10.1039/C9CP04379A

NMR relaxation and modelling study of the dynamics of SF₆ and Xe in porous organic cages†

Pär Håkansson,

*^a Muhammad Asadullah Javed,

^a Sanna Komulainen,

^a Linjiang Chen,

^b Daniel Holden,^b Tom Hasell,

^b Andrew Cooper,

^b Perttu Lantto

^a and Ville-Veikko Telkki

Author affiliations

* Corresponding authors

^a NMR Research Unit, University of Oulu, P. O. Box 3000, 90014 Oulu, Finland
E-mail: par.hakanson@oulu.fi

^b Department of Chemistry and Centre for Materials Discovery, University of Liverpool, Crown Street, Liverpool L69 7ZD, UK

Abstract

The porous solid formed from organic CC3 cage molecules has exceptional performance for rare gas separation. NMR spectroscopy provides a way to reveal the dynamical details by using experimental relaxation and diffusion measurements. Here, we investigated T₁ and T₂ relaxation as well as diffusion of ¹²⁹Xe and SF₆ gases in the CC3-R molecular crystal at various temperatures and magnetic field strengths. Advanced relaxation modelling made it possible to extract various important dynamical parameters for gases in CC3-R, such as exchange rates, activation energies and mobility rates of xenon, occupancies of the cavities, rotational correlational times, effective relaxation rates, and diffusion coefficients of SF₆.

This article is part of the themed collection: 2019 PCCP HOT Articles

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Article information

DOI: https://doi.org/10.1039/C9CP04379A
Article type: Paper
Submitted: 07 Aug 2019
Accepted: 21 Oct 2019
First published: 22 Oct 2019
This article is Open Access

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Phys. Chem. Chem. Phys., 2019,21, 24373-24382

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NMR relaxation and modelling study of the dynamics of SF₆ and Xe in porous organic cages

P. Håkansson, M. A. Javed, S. Komulainen, L. Chen, D. Holden, T. Hasell, A. Cooper, P. Lantto and V. Telkki, Phys. Chem. Chem. Phys., 2019, 21, 24373 DOI: 10.1039/C9CP04379A

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