He-3 NMR: from free gas to its encapsulation in fullerene
Result description
The He-3 nuclear magnetic shieldings were calculated for single helium atom, its dimer, simple models of fullerene cages (He@C-n), and single wall carbon nanotubes. The performances of several levels of theory (HF, MP2, DFT-VSXC, CCSD, CCSD(T), and CCSDT) were tested. Two sets of polarization-consistent basis sets were used (pcS-n and aug-pcS-n), and an estimate of He-3 nuclear magnetic shieldings in the complete basis set limit using a two-parameter fit was established. Theoretical He-3 results reproduced accurately previously reported theoretical values for helium gas, dimer, and helium probe inside several fullerene cages. Excellent agreement with experimental values was achieved. He-3 nuclear magnetic shieldings of single helium atom approaching various points of benzene ring were tested, and an impact of He-3 confinement within fullerene cages of different size on the He-3 chemical shift was determined.
Keywords
The result's identifiers
Result code in IS VaVaI
Result on the web
DOI - Digital Object Identifier
Alternative languages
Result language
angličtina
Original language name
He-3 NMR: from free gas to its encapsulation in fullerene
Original language description
The He-3 nuclear magnetic shieldings were calculated for single helium atom, its dimer, simple models of fullerene cages (He@C-n), and single wall carbon nanotubes. The performances of several levels of theory (HF, MP2, DFT-VSXC, CCSD, CCSD(T), and CCSDT) were tested. Two sets of polarization-consistent basis sets were used (pcS-n and aug-pcS-n), and an estimate of He-3 nuclear magnetic shieldings in the complete basis set limit using a two-parameter fit was established. Theoretical He-3 results reproduced accurately previously reported theoretical values for helium gas, dimer, and helium probe inside several fullerene cages. Excellent agreement with experimental values was achieved. He-3 nuclear magnetic shieldings of single helium atom approaching various points of benzene ring were tested, and an impact of He-3 confinement within fullerene cages of different size on the He-3 chemical shift was determined.
Czech name
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Czech description
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Classification
Type
Jx - 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
GAP208/11/0105: Expanding the Optical Activity Method to the Realm of Biomolecules
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2013
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Magnetic Resonance in Chemistry
ISSN
0749-1581
e-ISSN
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Volume of the periodical
51
Issue of the periodical within the volume
8
Country of publishing house
GB - UNITED KINGDOM
Number of pages
6
Pages from-to
463-468
UT code for WoS article
000321342400003
EID of the result in the Scopus database
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Result type
Jx - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP
CF - Physical chemistry and theoretical chemistry
Year of implementation
2013