University of Oulu

Komulainen, S., Iresh Fernando, P. U. A., Mareš, J., Selent, A., Khalili, R., Cesana, P. T., Ebeling, A., Kantola, A. M., Beyeh, N. K., Rissanen, K., DeBoef, B., Lantto, P., & Telkki, V.-V. (2023). Encapsulation of xenon by bridged resorcinarene cages with high 129Xe NMR chemical shift and efficient exchange dynamics. Cell Reports Physical Science, 4(2), 101281.

Encapsulation of xenon by bridged resorcinarene cages with high ¹²⁹Xe NMR chemical shift and efficient exchange dynamics

Saved in:
Author: Komulainen, Sanna1; Fernando, P. U. Ashvin Iresh2; Mareš, Jiří1;
Organizations: 1NMR Research Unit, University of Oulu, 90570 Oulu, Finland
2Department of Chemistry, University of Rhode Island, Kingston, RI 02881, USA
3Department of Chemistry, Oakland University, 146 Library Drive, Rochester, MI 48309-4479, USA
4Department of Chemistry, University of Jyvaskyla, 40014 Jyväskylä, Finland
Format: article
Version: published version
Access: open
Online Access: PDF Full Text (PDF, 2.5 MB)
Persistent link:
Language: English
Published: Elsevier, 2023
Publish Date: 2023-04-19


Functionalized cages encapsulating xenon atoms enable highly sensitive, background-free molecular imaging through a technique known as HyperCEST ¹²⁹Xe MRI. Here, we introduce a class of potential biosensor cage structures based on two resorcinarene macrocycles bridged either by aliphatic carbon chains or piperazines. First-principles-based modeling predicts a high chemical shift (about 345 ppm) outside the typical experimental observation window for ¹²⁹Xe encapsulated by the aliphatically bridged cage and two ¹²⁹Xe resonances for the piperazine-bridged cages corresponding to single and double loading. Based on the computational predictions as well as ¹²⁹Xe chemical exchange saturation transfer (CEST) and T₂ relaxation nuclear magnetic resonance experiments, we confirm Xe encapsulation in the aliphatically bridged and double encapsulation in the piperazine-bridged resorcinarene in methanol. The cages show fast Xe exchange rates (12,000–49,000 s⁻¹), resulting in a high CEST response regardless of the relatively low binding constant (0.09–3 M⁻¹).

see all

Series: Cell reports. Physical science
ISSN: 2666-3864
ISSN-E: 2666-3864
ISSN-L: 2666-3864
Volume: 4
Issue: 2
Article number: 101281
DOI: 10.1016/j.xcrp.2023.101281
Type of Publication: A1 Journal article – refereed
Field of Science: 114 Physical sciences
Funding: Financial support from the European Research Council (Project number 772110), Academy of Finland (grant no. 340099), and the University of Oulu (Kvantum Institute) is gratefully acknowledged. Part of the work was carried out with the support of the Center for Material Analysis, University of Oulu, Finland. Computational resources of CSC (Espoo, Finland) and the Finnish Grid and Cloud Infrastructure project (persistent identifier urn:nbn:fi:research-infras-2016072533) were used. American Chemical Society (N.K.B.: ACS-PRF grant no. 39427) and Oakland University, MI, USA, are acknowledged.
EU Grant Number: (772110) UFLNMR - Ultrafast Laplace NMR
Academy of Finland Grant Number: 340099
Detailed Information: 340099 (Academy of Finland Funding decision)
Copyright information: © 2023 The Author(s). This is an open access article under the CC BY license (