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|Title:||Noble guests in organic cages–encapsulation of noble gases by cryptophane|
|Authors:||Ćoćić, Dušan |
van Eldik R.
|Journal:||Journal of Coordination Chemistry|
|Abstract:||© 2020 Informa UK Limited, trading as Taylor & Francis Group. 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.|
|Appears in Collections:||Faculty of Science, Kragujevac|
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