Redistribution of electron density in pyridinium and pyrazinium guests induced by complexation with cucurbit[6]uril

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Authors

KOLMAN Viktor BABINSKÝ Martin KULHÁNEK Petr MAREK Radek ŠINDELÁŘ Vladimír

Year of publication 2011
Type Article in Periodical
Magazine / Source New Journal of Chemistry
MU Faculty or unit

Faculty of Science

Citation
Web DOI: 10.1039/C1NJ20631A
Doi http://dx.doi.org/10.1039/c1nj20631a
Field Physical chemistry and theoretical chemistry
Keywords supramolecular chemistry; nuclear magnetic shielding; density-functional theory; point charges; electrostatic repulsion;
Attached files
Description 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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