NMR relaxation and modelling study of the dynamics of SF<sub>6</sub> and Xe in porous organic cages



Hakansson, Par, Javed, Muhammad Asadullah, Komulainen, Sanna, Chen, Linjiang, Holden, Daniel, Hasell, Tom, Cooper, Andrew, Lantto, Perttu and Telkki, Ville-Veikko
(2019) NMR relaxation and modelling study of the dynamics of SF<sub>6</sub> and Xe in porous organic cages. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21 (44). pp. 24373-24382.

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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 T<sub>1</sub> and T<sub>2</sub> relaxation as well as diffusion of <sup>129</sup>Xe and SF<sub>6</sub> 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 SF<sub>6</sub>.

Item Type: Article
Uncontrolled Keywords: 51 Physical Sciences, 34 Chemical Sciences, 3406 Physical Chemistry
Depositing User: Symplectic Admin
Date Deposited: 09 Dec 2019 16:28
Last Modified: 22 Jun 2024 11:36
DOI: 10.1039/c9cp04379a
Open Access URL: https://doi.org/10.1039/C9CP04379A
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URI: https://livrepository.liverpool.ac.uk/id/eprint/3065621