Informace o publikaci
129Xe NMR chemical shift in Xe@C60 calculated at experimental conditions: Essential role of the relativity, dynamics, and explicit solvent
| Autoři | |
|---|---|
| Rok publikování | 2013 |
| Druh | Článek v odborném periodiku |
| Časopis / Zdroj | Journal of Computational Chemistry |
| Fakulta / Pracoviště MU | |
| Citace | |
| www | |
| Doi | http://dx.doi.org/10.1002/jcc.23334 |
| Obor | Fyzikální chemie a teoretická chemie |
| Klíčová slova | 129Xe NMR; Xe@C60; dynamical averaging; explicit solvent ; relativistic effects |
| Přiložené soubory | |
| Popis | The isotropic 129Xe NMR chemical shift for Xe@C60 dissolved in benzene is calculated by piecewise approximation to simulate the real experimental conditions and to evaluate the role of different physical factors influencing the 129Xe NMR chemical shift. The developed computational protocol serves as a prototype for calculations of 129Xe NMR in different Xe atom guest-host systems. |
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