Počet záznamů: 1

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

  1. 1.
    0350727 - UOCHB-X 2011 RIV NL eng J - Článek v odborném periodiku
    Štěpánek, P. - Bouř, Petr - Straka, Michal
    Assignment of the He@C84 isomers in experimental NMR spectra using density functional calculations.
    Chemical Physics Letters. Roč. 500, 1/3 (2010), s. 54-58 ISSN 0009-2614
    Grant CEP: GA ČR GA203/09/2037
    Grant ostatní: 7th European Community Framework Program(XE) 230955
    Výzkumný záměr: CEZ:AV0Z40550506
    Klíčová slova: 3He NMR * density functional theory * endohedral fullerenes
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
    Impakt faktor: 2.282, rok: 2010

    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.
    Trvalý link: http://hdl.handle.net/11104/0006146