Noble guests in organic cages – encapsulation of noble gases by cryptophane

Abstract

With the application of DFT calculations (ωB97XD/def2-SVP/SVPfit), the ability and mechanism of noble gas encapsulation by cryptophane was investigated. Based on the applied model reaction, by monitoring geometric changes and investigating the non-covalent interactions between the studied hosts and the noble gases, the size of the host did not necessarily play a decisive role in the selective encapsulation of the guests. Rather the adjustment of the host’s interior and functionalization of its “gates” can be significant in tuning the affinity of cryptophanes.

Graphical Abstract

Keywords:

• Noble gases
• cryptophane
• host-guest chemistry
• DFT

Acknowledgements

We would like to thank Prof. Tim Clark and Prof. Wolfgang Hieringer for hosting this work at the CCC. The authors gratefully acknowledge the Regionales Rechenzentrum Erlangen (RRZE) for a generous allotment of computer time.

Correction Statement

This article has been republished with minor changes. These changes do not impact the academic content of the article.

Additional information

Funding

D.Ć. thanks the Ministry of Education, Science and Technological Development of the Republic of Serbia (Agreement No. 451-03-68/2020-14/200122).