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The essential role of symmetry in understanding 3He chemical shifts in endohedral helium fullerenes

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dc.title The essential role of symmetry in understanding 3He chemical shifts in endohedral helium fullerenes en
dc.contributor.author Vícha, Jan
dc.contributor.author Vaara, Juha
dc.contributor.author Straka, Michal
dc.relation.ispartof Physical Chemistry Chemical Physics
dc.identifier.issn 1463-9076 Scopus Sources, Sherpa/RoMEO, JCR
dc.identifier.issn 1463-9084 Scopus Sources, Sherpa/RoMEO, JCR
dc.date.issued 2023
utb.relation.volume 25
utb.relation.issue 15
dc.citation.spage 10620
dc.citation.epage 10627
dc.type article
dc.language.iso en
dc.publisher Royal Society of Chemistry
dc.identifier.doi 10.1039/d3cp00256j
dc.relation.uri https://pubs.rsc.org/en/content/articlelanding/2023/CP/D3CP00256J
dc.description.abstract The 3He atom is an excellent NMR probe, particularly when enclosed in endohedral helium fullerenes. The 3He chemical shift, δ(3He), in fullerenes spans a range from ca. −50 to +10 ppm, and changes sensitively between different cages, isomers, and external substituents. Reduction of the fullerenes to anions changes the δ(3He) dramatically and unexpectedly, particularly for the most symmetric and also the most abundant C60 and C70 cages. While the 3He atom is shielded by ∼43 ppm upon charging the He@C60 to He@C606−, it is correspondingly deshielded by ∼37 ppm in the He@C70/He@C706− pair. Here, we show that such puzzling differences in δ(3He) relate to the high symmetry of the host fullerene cages. While similar shielding is induced at the 3He atom by the core orbitals of different cages, the symmetry of the cage allows or quenches large paramagnetic, i.e., deshielding orbital interactions of frontier orbitals upon charging of the cage, which is directly responsible for the large observed chemical shift range of endohedral 3He. en
utb.faculty University Institute
dc.identifier.uri http://hdl.handle.net/10563/1011498
utb.identifier.obdid 43884781
utb.identifier.scopus 2-s2.0-85152102713
utb.identifier.wok 000961024700001
utb.identifier.pubmed 37000500
utb.identifier.coden PPCPF
utb.source j-scopus
dc.date.accessioned 2023-04-24T12:59:32Z
dc.date.available 2023-04-24T12:59:32Z
dc.description.sponsorship RP/CPS/2022/007; Ministerstvo Školství, Mládeže a Tělovýchovy, MŠMT; Grantová Agentura České Republiky, GA ČR: 21-17806S; Academy of Finland, AKA: 331008; Kvantum-instituutti, Oulun Yliopisto: CZ LM2018140
dc.description.sponsorship Czech Science Foundation [21-17806S]; Ministry of Education, Youth, and Sports of the Czech Republic - DKRVO [RP/CPS/2022/007]; Academy of Finland [331008]; Ministry of Education, Youth and Sports of the Czech Republic; Kvantum Institute of the University of Oulu; [e-INFRA CZ LM2018140]
utb.ou Centre of Polymer Systems
utb.contributor.internalauthor Vícha, Jan
utb.fulltext.sponsorship This work was supported by the Czech Science Foundation (21-17806S), Ministry of Education, Youth, and Sports of the Czech Republic – DKRVO (RP/CPS/2022/007), the Academy of Finland (331008), and the Kvantum Institute of the University of Oulu. Computational resources were partially supplied by the project “e-Infrastruktura CZ” (e-INFRA CZ LM2018140) supported by the Ministry of Education, Youth and Sports of the Czech Republic.
utb.wos.affiliation [Vicha, Jan] Tomas Bata Univ Zlin, Univ Inst, Ctr Polymer Syst, Trida T Bati 5678, Zlin CZ-76001, Czech Republic; [Vaara, Juha] Univ Oulu, NMR Res Unit, POB 3000, Oulu FI-90014, Finland; [Vicha, Jan; Straka, Michal] Acad Sci Czech Republ, Inst Organ Chem & Biochem, Flemingovo Nam 2, Prague 16610, Czech Republic
utb.scopus.affiliation Centre of Polymer Systems, University Institute, Tomas Bata University in Zlín, Třída T. Bati, 5678, Zlín, CZ-76001, Czech Republic; NMR Research Unit, University of Oulu, P.O. Box 3000FI-90014, Finland; Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, Flemingovo nám. 2, Prague, 16610, Czech Republic
utb.fulltext.projects 21-17806S
utb.fulltext.projects DKRVO RP/CPS/2022/007
utb.fulltext.projects 331008
utb.fulltext.projects LM2018140
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