Experimental and theoretical study of the inclusion complexes of 3-carboxycoumarin acid with ß- and 2-hydroxypropyl-ß-cyclodextrins.
Spectrochim Acta A Mol Biomol Spectrosc
; 92: 56-63, 2012 Jun 15.
Article
em En
| MEDLINE
| ID: mdl-22402579
ABSTRACT
The association process of a host-guest system, cyclodextrins (CyD) - 3-carboxycoumarin acid (3CCA) was followed by means of UV-vis, circular dichroism and steady-state fluorescence spectroscopies in buffer solution at pH=1. The experimental data were analyzed in order to get information on the stoichiometry, the equilibrium constants and the geometry of the inclusion complexes. In the circular dichroism spectra, a positive induced signal was obtained reflecting that the guest penetrates the cavity in such a way that the transition moment of the electronic band is quasi parallel to the host main axis. The experimental data are supported by the DFT and TDDFT (B3LYP/6-31G) calculations performed on the isolated ligand and by TDDFT (ZINDO) calculations carried out on the supramolecular ligand-cyclodextrin system.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Cumarínicos
/
Beta-Ciclodextrinas
Idioma:
En
Revista:
Spectrochim Acta A Mol Biomol Spectrosc
Assunto da revista:
BIOLOGIA MOLECULAR
Ano de publicação:
2012
Tipo de documento:
Article
País de afiliação:
Romênia