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

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.

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PID https://www.doi.org/10.6084/m9.figshare.12988931
PID https://www.doi.org/10.1080/00958972.2020.1820494
PID https://www.doi.org/10.6084/m9.figshare.12988931.v1
PID https://www.doi.org/10.6084/m9.figshare.12988931.v2
URL http://dx.doi.org/10.6084/m9.figshare.12988931
URL https://www.tandfonline.com/doi/pdf/10.1080/00958972.2020.1820494
URL http://dx.doi.org/10.1080/00958972.2020.1820494
URL http://dx.doi.org/10.6084/m9.figshare.12988931.v2
URL http://dx.doi.org/10.6084/m9.figshare.12988931.v1
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Author Dušan Ćoćić, 0000-0002-8008-7876
Author Ralph Puchta, 0000-0003-1370-3875
Author Rudi van Eldik, 0000-0003-4271-0118
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Collected From Datacite; Crossref
Hosted By Journal of Coordination Chemistry; figshare
Publication Date 2020-09-22
Publisher Taylor & Francis
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Language UNKNOWN
Resource Type Other literature type; Article
keyword FOS: Chemical sciences
keyword FOS: Health sciences
keyword FOS: Biological sciences
system:type publication
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Source https://science-innovation-policy.openaire.eu/search/publication?articleId=dedup_wf_001::915cba06942833881414faaa3446f026
Author jsonws_user
Last Updated 25 December 2020, 00:07 (CET)
Created 25 December 2020, 00:07 (CET)