About: Assignment of the He@C84 isomers in experimental NMR spectra using density functional calculations

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
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. 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. (en)
Title	Assignment of the He@C84 isomers in experimental NMR spectra using density functional calculations Assignment of the He@C84 isomers in experimental NMR spectra using density functional calculations (en)
skos:prefLabel	Assignment of the He@C84 isomers in experimental NMR spectra using density functional calculations Assignment of the He@C84 isomers in experimental NMR spectra using density functional calculations (en)
skos:notation	RIV/61388963:_____/10:00350727!RIV11-GA0-61388963
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(GA203/09/2037), Z(AV0Z40550506)
http://linked.open...iv/cisloPeriodika	1/3
http://linked.open...vai/riv/dodaniDat	2011
http://linked.open...aciTvurceVysledku	Bouř, Petr Straka, Michal
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	247940
http://linked.open...ai/riv/idVysledku	RIV/61388963:_____/10:00350727
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	3He NMR; density functional theory; endohedral fullerenes (en)
http://linked.open.../riv/klicoveSlovo	3He NMR density functional theory endohedral fullerenes
http://linked.open...odStatuVydavatele	NL - Nizozemsko
http://linked.open...ontrolniKodProRIV	[A9D3820B56CD]
http://linked.open...i/riv/nazevZdroje	Chemical Physics Letters
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	3 (xsd:int)
http://linked.open...vavai/riv/projekt	Multiscale modeling of endohedral fullerenes. Molecular dynamics, electronic structure, and molecular properties
http://linked.open...UplatneniVysledku	2010
http://linked.open...v/svazekPeriodika	500
http://linked.open...iv/tvurceVysledku	Bouř, Petr Straka, Michal Štěpánek, P.
http://linked.open...ain/vavai/riv/wos	000283803000011
http://linked.open...n/vavai/riv/zamer	Regulace biologických procesů: Chemické modulátory vybraných systémů významných pro medicínu a zemědělství
issn	0009-2614
number of pages	5 (xsd:int)
is http://linked.open...avai/riv/vysledek of	Assignment of the He@C84 isomers in experimental NMR spectra using density functional calculations Assignment of the He@C84 isomers in experimental NMR spectra using density functional calculations Assignment of the He@C84 isomers in experimental NMR spectra using density functional calculations

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