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

Hakansson, Par, Javed, Muhammad Asadullah, Komulainen, Sanna, Chen, Linjiang, Holden, Daniel, Hasell, Tom ORCID: 0000-0003-4736-0604, Cooper, Andrew ORCID: 0000-0003-0201-1021, Lantto, Perttu and Telkki, Ville-Veikko (2019) NMR relaxation and modelling study of the dynamics of SF₆ 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 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.

Item Type:	Article
Depositing User:	Symplectic Admin
Date Deposited:	09 Dec 2019 16:28
Last Modified:	05 Oct 2023 15:00
DOI:	10.1039/c9cp04379a
Open Access URL:	https://doi.org/10.1039/C9CP04379A
Related URLs:	Author Publisher
URI:	https://livrepository.liverpool.ac.uk/id/eprint/3065621