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Statements

Subject Item
n2:RIV%2F61388963%3A_____%2F13%3A00394692%21RIV14-GA0-61388963
rdf:type
skos:Concept n7:Vysledek
dcterms: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. 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.
dcterms:title
He-3 NMR: from free gas to its encapsulation in fullerene He-3 NMR: from free gas to its encapsulation in fullerene
skos:prefLabel
He-3 NMR: from free gas to its encapsulation in fullerene He-3 NMR: from free gas to its encapsulation in fullerene
skos:notation
RIV/61388963:_____/13:00394692!RIV14-GA0-61388963
n7:predkladatel
n8:ico%3A61388963
n3:aktivita
n19:P n19:I
n3:aktivity
I, P(GAP208/11/0105)
n3:cisloPeriodika
8
n3:dodaniDat
n14:2014
n3:domaciTvurceVysledku
n13:8227322
n3:druhVysledku
n17:J
n3:duvernostUdaju
n15:S
n3:entitaPredkladatele
n12:predkladatel
n3:idSjednocenehoVysledku
77289
n3:idVysledku
RIV/61388963:_____/13:00394692
n3:jazykVysledku
n6:eng
n3:klicovaSlova
He-3 NMR; GIAO; molecular modeling; ab initio; fullerene; SWCNT
n3:klicoveSlovo
n4:molecular%20modeling n4:fullerene n4:GIAO n4:SWCNT n4:He-3%20NMR n4:ab%20initio
n3:kodStatuVydavatele
GB - Spojené království Velké Británie a Severního Irska
n3:kontrolniKodProRIV
[00F4828EABB0]
n3:nazevZdroje
Magnetic Resonance in Chemistry
n3:obor
n16:CF
n3:pocetDomacichTvurcuVysledku
1
n3:pocetTvurcuVysledku
4
n3:projekt
n18:GAP208%2F11%2F0105
n3:rokUplatneniVysledku
n14:2013
n3:svazekPeriodika
51
n3:tvurceVysledku
Kupka, T. Kaminský, Jakub Stachów, M. Stobinski, L.
n3:wos
000321342400003
s:issn
0749-1581
s:numberOfPages
6
n11:doi
10.1002/mrc.3972