About: He-3 NMR: from free gas to its encapsulation in fullerene

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About: He-3 NMR: from free gas to its encapsulation in fullerene Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
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. (en)
Title	He-3 NMR: from free gas to its encapsulation in fullerene He-3 NMR: from free gas to its encapsulation in fullerene (en)
skos:prefLabel	He-3 NMR: from free gas to its encapsulation in fullerene He-3 NMR: from free gas to its encapsulation in fullerene (en)
skos:notation	RIV/61388963:_____/13:00394692!RIV14-GA0-61388963
http://linked.open...avai/riv/aktivita	I P
http://linked.open...avai/riv/aktivity	I, P(GAP208/11/0105)
http://linked.open...iv/cisloPeriodika	8
http://linked.open...vai/riv/dodaniDat	2014
http://linked.open...aciTvurceVysledku	Kaminský, Jakub
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Ústav organické chemie a biochemie AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	77289
http://linked.open...ai/riv/idVysledku	RIV/61388963:_____/13:00394692
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	He-3 NMR; GIAO; molecular modeling; ab initio; fullerene; SWCNT (en)
http://linked.open.../riv/klicoveSlovo	ab initio molecular modeling GIAO fullerene He-3 NMR SWCNT
http://linked.open...odStatuVydavatele	GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV	[00F4828EABB0]
http://linked.open...i/riv/nazevZdroje	Magnetic Resonance in Chemistry
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	4 (xsd:int)
http://linked.open...vavai/riv/projekt	Expanding the Optical Activity Method to the Realm of Biomolecules
http://linked.open...UplatneniVysledku	2013
http://linked.open...v/svazekPeriodika	51
http://linked.open...iv/tvurceVysledku	Kaminský, Jakub Kupka, T. Stachów, M. Stobinski, L.
http://linked.open...ain/vavai/riv/wos	000321342400003
issn	0749-1581
number of pages	6 (xsd:int)
http://bibframe.org/vocab/doi	10.1002/mrc.3972

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