Theoretical study on the protonation of cucurbit[7]uril
Acta chimica Slovenica.
2013 ;
60 (2) :
416-9.
Language English Country Slovenia Media print
Document type Journal Article, Research Support, Non-U.S. Gov't
Persistent link
https://www.medvik.cz/link/pmid23878948
PubMed
23878948
Knihovny.cz E-resources
- MeSH
- Imidazoles chemistry MeSH
- Models, Molecular MeSH
- Bridged-Ring Compounds chemistry MeSH
- Protons * MeSH
- Models, Theoretical * MeSH
- Publication type
- Journal Article MeSH
- Research Support, Non-U.S. Gov't MeSH
- Names of Substances
- cucurbit(7)uril MeSH Browser
- Imidazoles MeSH
- Bridged-Ring Compounds MeSH
- Protons * 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.
