Inside information on xenon adsorption in porous organic cages by NMR

Sanna Komulainen, Juho Roukala, Vladimir V. Zhivonitko, Muhammad Asadullah Javed, Linjiang Chen, Daniel Holden, Tom Hasell, Andrew Cooper, Perttu Lantto, Ville Veikko Telkki

Research output: Contribution to journalArticlepeer-review

15 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)5721-5727
Number of pages7
JournalChemical Science
Volume8
Issue number8
DOIs
Publication statusPublished - 1 Aug 2017

Keywords

  • BASIS-SETS
  • CHEMICAL-SHIFT
  • DIFFUSION
  • EXCHANGE
  • FRAMEWORK
  • MAGNETIC-RESONANCE
  • MOLECULES
  • ORDER REGULAR APPROXIMATION
  • STIMULATED ECHO
  • ULTRASENSITIVE XE-129 NMR

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