The essential role of symmetry in understanding 3He chemical shifts in endohedral helium fullerenes
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F23%3A00571079" target="_blank" >RIV/61388963:_____/23:00571079 - isvavai.cz</a>
Alternative codes found
RIV/70883521:28610/23:63567138
Result on the web
<a href="https://doi.org/10.1039/D3CP00256J" target="_blank" >https://doi.org/10.1039/D3CP00256J</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/d3cp00256j" target="_blank" >10.1039/d3cp00256j</a>
Alternative languages
Result language
angličtina
Original language name
The essential role of symmetry in understanding 3He chemical shifts in endohedral helium fullerenes
Original language description
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.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
<a href="/en/project/GA21-17806S" target="_blank" >GA21-17806S: Endohedral Fullerenes for Molecular Components: Memristors and Spinristors</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2023
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Physical Chemistry Chemical Physics
ISSN
1463-9076
e-ISSN
1463-9084
Volume of the periodical
25
Issue of the periodical within the volume
15
Country of publishing house
GB - UNITED KINGDOM
Number of pages
8
Pages from-to
10620-10627
UT code for WoS article
000961024700001
EID of the result in the Scopus database
2-s2.0-85152102713