NMR relaxation and modelling study of the dynamics of SF6 and Xe in porous organic cages
|Author:||Håkansson, Pär1; Javed, Muhammad Asadullah1; Komulainen, Sanna1;|
1NMR Research Unit, University of Oulu, P. O. Box 3000, 90014 Oulu, Finland
2Department of Chemistry and Centre for Materials Discovery, University of Liverpool, Crown Street, Liverpool L69 7ZD, UK
|Online Access:||PDF Full Text (PDF, 2.8 MB)|
|Persistent link:|| http://urn.fi/urn:nbn:fi-fe2019112243721
Royal Society of Chemistry,
|Publish Date:|| 2019-11-22
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.
PCCP. Physical chemistry chemical physics
|Pages:||24373 - 24382|
|Type of Publication:||
A1 Journal article – refereed
|Field of Science:||
114 Physical sciences
116 Chemical sciences
This work was supported by innovation programme under the Marie Sklodowska-Curie grant no. 703446, the Kvantum institute (University of Oulu) and the CA15209 COST Action (EURELAX). The financial support of the European Research Council (ERC) under Horizon 2020 (H2020/2018–2022/ERC grant agreement no. 772110), Academy of Finland (grants #289649, 285666, 294027 and 319216) are also acknowledged. We thank the Engineering and Physical Sciences Research Council (EPSRC) for financial support under Grant EP/N004884/1. The computational resources were provided by the CSC – IT Center for Science, Finland and the Finnish Grid and Cloud Infrastructure (FGCI) (urn:nbn:fi:research-infras-2016072533).
|Academy of Finland Grant Number:||
289649 (Academy of Finland Funding decision)
285666 (Academy of Finland Funding decision)
294027 (Academy of Finland Funding decision)
319216 (Academy of Finland Funding decision)
© 2019 The Authors. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.