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Phys. Chem. Chem. Phys., 2019, 21, 24373-24382 NMR relaxation and modelling study of the dynamics of SF6 and Xe in porous organic cages |
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| Author: | Håkansson, Pär1; Javed, Muhammad Asadullah1; Komulainen, Sanna1; |
| Organizations: |
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 |
| Format: | article |
| Version: | published version |
| Access: | open |
| Online Access: | PDF Full Text (PDF, 2.8 MB) |
| Persistent link: | http://urn.fi/urn:nbn:fi-fe2019112243721 |
| Language: | English |
| Published: |
Royal Society of Chemistry,
2019
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| Publish Date: | 2019-11-22 |
| Description: |
AbstractThe 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. see all
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| Series: |
PCCP. Physical chemistry chemical physics |
| ISSN: | 1463-9076 |
| ISSN-E: | 1463-9084 |
| ISSN-L: | 1463-9076 |
| Volume: | 21 |
| Issue: | 44 |
| Pages: | 24373 - 24382 |
| DOI: | 10.1039/C9CP04379A |
| OADOI: | https://oadoi.org/10.1039/C9CP04379A |
| Type of Publication: |
A1 Journal article – refereed |
| Field of Science: |
114 Physical sciences 116 Chemical sciences |
| Subjects: | |
| Funding: |
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). |
| EU Grant Number: |
(703446) QUNS - Quantum-Statistical Methods for Nuclear Singlet States in Complex Fluids (772110) UFLNMR - Ultrafast Laplace NMR |
| Academy of Finland Grant Number: |
289649 285666 294027 319216 |
| Detailed Information: |
289649 (Academy of Finland Funding decision) 285666 (Academy of Finland Funding decision) 294027 (Academy of Finland Funding decision) 319216 (Academy of Finland Funding decision) |
| Copyright information: |
© 2019 The Authors. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. |
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https://creativecommons.org/licenses/by/3.0/ |