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Theoretical study on the protonation of cucurbit[7]uril
E. Makrlík, P. Toman, P. Vanura,
Jazyk angličtina Země Slovinsko
Typ dokumentu časopisecké články, práce podpořená grantem
NLK
Directory of Open Access Journals
od 1998
Open Access Digital Library
od 1998-01-01
ROAD: Directory of Open Access Scholarly Resources
od 1954
PubMed
23878948
Knihovny.cz E-zdroje
- MeSH
- imidazoly chemie MeSH
- molekulární modely MeSH
- přemostěné cyklické sloučeniny chemie MeSH
- protony * MeSH
- teoretické modely * MeSH
- Publikační typ
- časopisecké články MeSH
- práce podpořená grantem MeSH
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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- $a Makrlík, Emanuel $u Czech University of Life Sciences, Prague, Kamycká 29, 165 21 Prague 6, Czech Republic. makrlik@centrum.cz
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- $a 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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