NMR relaxation and modelling study of the dynamics of SF6 and Xe in porous organic cages. Issue 44 (30th October 2019)

• Record Type: Journal Article
• Authors: Håkansson, Pär; Javed, Muhammad Asadullah; Komulainen, Sanna; Chen, Linjiang; Holden, Daniel; Hasell, Tom; Cooper, Andrew; Lantto, Perttu; Telkki, Ville-Veikko
• Is Part Of: Physical chemistry chemical physics. Volume 21:Issue 44(2019)
• Page Start: 24373
• Page End: 24382
• Publication Date: 2019-10-30
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/c9cp04379a
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : The dynamics of gas in CC3 porous solid is explored with NMR diffusion and relaxation experiments and interpreted with molecular level modeling. 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 1 and T 2 relaxation as well as diffusion of 129 Xe 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 .