Redistribution of electron density in pyridinium and pyrazinium guests induced by complexation with cucurbit[6]uril
| Autoři | |
|---|---|
| Rok publikování | 2011 |
| Druh | Článek v odborném periodiku |
| Časopis / Zdroj | New Journal of Chemistry |
| Fakulta / Pracoviště MU | |
| Citace | |
| www | DOI: 10.1039/C1NJ20631A |
| Doi | http://dx.doi.org/10.1039/c1nj20631a |
| Obor | Fyzikální chemie a teoretická chemie |
| Klíčová slova | supramolecular chemistry; nuclear magnetic shielding; density-functional theory; point charges; electrostatic repulsion; |
| Přiložené soubory | |
| Popis | Complexes of cucurbit[6]uril with pyridinium and pyrazinium guests were studied by using 1H, 13C, and 15N NMR spectroscopy. Complexation induced chemical shifts of guests, which do not follow generally accepted rules, were rationalized using quantum chemical calculations. |
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