Assignment of the He@C84 isomers in experimental NMR spectra using density functional calculations
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F10%3A00350727" target="_blank" >RIV/61388963:_____/10:00350727 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
Assignment of the He@C84 isomers in experimental NMR spectra using density functional calculations
Original language description
The 3He chemical shifts were calculated for Hen@C84 (n = 1, 2) fullerenes to obtain characteristic NMR patterns for distinguishing their isomers in a mixture. The density functional methods were calibrated on experimental data. Accuracy within 1 ppm could be reached without further fitting of individual shifts. Such precision allows for a semi-quantitative assignment of 3He NMR spectra. Additional criteria in the identification are discussed, such as the relative energies of the isomers, positions of the satellite di-helium peaks, and the differential 3He shifts in the fullerenes reduced to anions. Endohedral 3He shifts are predicted for so far experimentally unknown He@C84 and He@C84(6-) isomers.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
<a href="/en/project/GA203%2F09%2F2037" target="_blank" >GA203/09/2037: Multiscale modeling of endohedral fullerenes. Molecular dynamics, electronic structure, and molecular properties</a><br>
Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2010
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Chemical Physics Letters
ISSN
0009-2614
e-ISSN
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Volume of the periodical
500
Issue of the periodical within the volume
1/3
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
5
Pages from-to
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UT code for WoS article
000283803000011
EID of the result in the Scopus database
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