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Statements

Subject Item
n2:RIV%2F61388963%3A_____%2F13%3A00397507%21RIV14-MSM-61388963
rdf:type
skos:Concept n6:Vysledek
dcterms:description
The potential of nuclear magnetic resonance (NMR) technique in probing the structure of porous systems including carbon nanostructures filled with inert gases is analysed theoretically using accurate calculations of neon (Ne-21) nuclear magnetic shieldings. The CBS estimates of Ne-21 NMR parameters were performed for single atom, its dimer and neon interacting with acetylene, ethylene and 1,3-cyclopentadiene. Several levels of theory including restricted Hartree-Fock (RHF), MOller-Plesset perturbation theory to the second order (MP2), density functional theory (DFT) with van Voorhis and Scuseria's t-dependent gradient-corrected correlation functional (VSXC), coupled cluster with single and doubles excitations (CCSD), with single, doubles and triples included in a perturbative way (CCSD(T)) and single, doubles and tripes excitations (CCSDT) combined with polarization-consistent aug-pcS-n series of basis sets were employed. The impact of neon confinement inside selected fullerene cages used as an NMR probe was studied at the RHF/pcS-2 level of theory. A sensitivity of neon probe to the proximity of multiple CC bonds in C2H2, C2H4, C5H6 and inside C-28, C-30, C-32, C-34 and C-60 fullerenes was predicted from Ne-21 NMR parameters' changes. The potential of nuclear magnetic resonance (NMR) technique in probing the structure of porous systems including carbon nanostructures filled with inert gases is analysed theoretically using accurate calculations of neon (Ne-21) nuclear magnetic shieldings. The CBS estimates of Ne-21 NMR parameters were performed for single atom, its dimer and neon interacting with acetylene, ethylene and 1,3-cyclopentadiene. Several levels of theory including restricted Hartree-Fock (RHF), MOller-Plesset perturbation theory to the second order (MP2), density functional theory (DFT) with van Voorhis and Scuseria's t-dependent gradient-corrected correlation functional (VSXC), coupled cluster with single and doubles excitations (CCSD), with single, doubles and triples included in a perturbative way (CCSD(T)) and single, doubles and tripes excitations (CCSDT) combined with polarization-consistent aug-pcS-n series of basis sets were employed. The impact of neon confinement inside selected fullerene cages used as an NMR probe was studied at the RHF/pcS-2 level of theory. A sensitivity of neon probe to the proximity of multiple CC bonds in C2H2, C2H4, C5H6 and inside C-28, C-30, C-32, C-34 and C-60 fullerenes was predicted from Ne-21 NMR parameters' changes.
dcterms:title
Modeling Ne-21 NMR parameters for carbon nanosystems Modeling Ne-21 NMR parameters for carbon nanosystems
skos:prefLabel
Modeling Ne-21 NMR parameters for carbon nanosystems Modeling Ne-21 NMR parameters for carbon nanosystems
skos:notation
RIV/61388963:_____/13:00397507!RIV14-MSM-61388963
n6:predkladatel
n7:ico%3A61388963
n3:aktivita
n11:P n11:I
n3:aktivity
I, P(GAP208/11/0105), P(LH11033)
n3:cisloPeriodika
10
n3:dodaniDat
n14:2014
n3:domaciTvurceVysledku
n17:8227322
n3:druhVysledku
n10:J
n3:duvernostUdaju
n15:S
n3:entitaPredkladatele
n16:predkladatel
n3:idSjednocenehoVysledku
88853
n3:idVysledku
RIV/61388963:_____/13:00397507
n3:jazykVysledku
n19:eng
n3:klicovaSlova
Ne-21 NMR; GIAO NMR; molecular modeling; carbon nanostructures
n3:klicoveSlovo
n5:GIAO%20NMR n5:carbon%20nanostructures n5:molecular%20modeling n5:Ne-21%20NMR
n3:kodStatuVydavatele
GB - Spojené království Velké Británie a Severního Irska
n3:kontrolniKodProRIV
[D1DEB5228DCF]
n3:nazevZdroje
Magnetic Resonance in Chemistry
n3:obor
n18:CF
n3:pocetDomacichTvurcuVysledku
1
n3:pocetTvurcuVysledku
4
n3:projekt
n4:GAP208%2F11%2F0105 n4:LH11033
n3:rokUplatneniVysledku
n14:2013
n3:svazekPeriodika
51
n3:tvurceVysledku
Kupka, T. Nieradka, M. Stobinski, L. Kaminský, Jakub
n3:wos
000324072800011
s:issn
0749-1581
s:numberOfPages
6
n12:doi
10.1002/mrc.3999