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Theoretical study on the protonation of cucurbit[7]uril.
Emanuel Makrlík, Petr Toman, Petr Vanura
Czech University of Life Sciences, Prague, Kamycká 29, 165 21 Prague 6, Czech Republic. makrlik@centrum.cz
Acta chimica Slovenica 2013Sizes of these terms reflect their relevance to your search.
By using quantum mechanical DFT calculations, the most probable structures of the cucurbit[7]urilH3O+ and cucur-bit[7]uril'(H3O+)2 cationic complex species were derived. In these two complexes having a plane symmetry, each of the considered H3O+ cations is bound by relatively strong hydrogen bonds to the corresponding carbonyl oxygens of the parent cucurbit[7]uril macrocycle.
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Emanuel Makrlík, Petr Toman, Petr Vanura. Theoretical study on the protonation of cucurbit[7]uril. Acta chimica Slovenica. 2013;60(2):416-9
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PMID: 23878948
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