Theoretical study on the protonation of cucurbit[7]uril.
Acta Chim Slov
; 60(2): 416-9, 2013.
Article
en En
| MEDLINE
| ID: mdl-23878948
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.
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Colección:
01-internacional
Banco de datos:
MEDLINE
Asunto principal:
Protones
/
Hidrocarburos Aromáticos con Puentes
/
Imidazoles
/
Modelos Teóricos
Idioma:
En
Revista:
Acta Chim Slov
Año:
2013
Tipo del documento:
Article
País de afiliación:
República Checa