title: Theoretical study on the protonation of cucurbit[7]uril.
abstract: 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.
authors.affiliation: Czech University of Life Sciences, Prague, Kamycká 29, 165 21 Prague 6, Czech Republic. makrlik@centrum.cz
authors.forename: Emanuel
authors.initials: E
authors.lastname: Makrlík
authors.forename: Petr
authors.initials: P
authors.lastname: Toman
authors.forename: Petr
authors.initials: P
authors.lastname: Vanura
mesh_terms: D001952:Bridged-Ring Compounds / Q000737:chemistry*; D007093:Imidazoles / Q000737:chemistry*; D008958:Models, Molecular; D008962:Models, Theoretical; D011522:Protons; D047028:Macrocyclic Compounds; D000099246:Cucurbit(n)urils
chemical_list: D001952:Bridged-Ring Compounds; D007093:Imidazoles; D011522:Protons; C456276:cucurbit(7)uril; D047028:Macrocyclic Compounds; D000099246:Cucurbit(n)urils