University of Oulu

Komulainen, S., Roukala, J., Zhivonitko, V., Javed, M., Chen, L., Holden, D., Hasell, T., Cooper, A., Lantto, P., Telkki, V. (2017) Inside information on xenon adsorption in porous organic cages by NMR. Chemical Science, 8 (8), 5721-5727. doi:10.1039/C7SC01990D

Inside information on xenon adsorption in porous organic cages by NMR

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Author: Komulainen, Sanna1; Roukala, Juho1; Zhivonitko, Vladimir V.2;
Organizations: 1NMR Research Unit, University of Oulu
2Laboratory of Magnetic Resonance Microimaging, International Tomography Center SB RAS, Department of Natural Sciences, Novosibirsk State University
3Department of Chemistry, Centre for Materials Discovery, University of Liverpool
Format: article
Version: published version
Access: open
Online Access: PDF Full Text (PDF, 0.5 MB)
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Language: English
Published: Royal Society of Chemistry, 2017
Publish Date: 2017-09-28


A solid porous molecular crystal formed from an organic cage, CC3, has unprecedented performance for the separation of rare gases. Here, xenon was used as an internal reporter providing extraordinarily versatile information about the gas adsorption phenomena in the cage and window cavities of the material. 129Xe NMR measurements combined with state-of-the-art quantum chemical calculations allowed the determination of the occupancies of the cavities, binding constants, thermodynamic parameters as well as the exchange rates of Xe between the cavities. Chemical exchange saturation transfer (CEST) experiments revealed a minor window cavity site with a significantly lower exchange rate than other sites. Diffusion measurements showed significantly reduced mobility of xenon with loading. 129Xe spectra also revealed that the cage cavity sites are preferred at lower loading levels, due to more favourable binding, whereas window sites come to dominate closer to saturation because of their greater prevalence.

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Series: Chemical science
ISSN: 2041-6520
ISSN-E: 2041-6539
ISSN-L: 2041-6520
Issue: 8
Pages: 5721 - 5727
DOI: 10.1039/C7SC01990D
Type of Publication: A1 Journal article – refereed
Field of Science: 116 Chemical sciences
114 Physical sciences
Funding: V.-V. T. (grant numbers 289649 and 294027) and P. L. (grant number 285666) acknowledge the Academy of Finland for financial support. We acknowledge funding from the Engineering and Physical Sciences Research Council (EPSRC) (grants EP/H000925/1 and EP/N004884/1) and the European Research Council under the European Union's Seventh Framework Programme (FP/2007-2013)/ERC through grant agreement no. 321156 (ERC-AG-PE5-ROBOT). T. H. thanks the Royal Society for a University Research Fellowship.
Academy of Finland Grant Number: 289649
Detailed Information: 289649 (Academy of Finland Funding decision)
294027 (Academy of Finland Funding decision)
285666 (Academy of Finland Funding decision)
Dataset Reference: Supplementary information:
Copyright information: © The Royal Society of Chemistry 2017. Open Access Article. This article is licensed under a Creative Commons Attribution 3.0 Unported License.