Inclusion complexation of phenol derivatives with a β-cyclodextrin based polymer

Jessica Flores, Verónica Jiménez, Julio Belmar, Héctor D. Mansilla, Joel B. Alderete

Resultado de la investigación: Contribución a una revistaArtículo

12 Citas (Scopus)

Resumen

The inclusion of four phenol derivatives into a crosslinked β-CD polymer was studied at pH 9. Under these conditions guests are partially deprotonated and β-CD based polymer remains neutral. In order to rationalize the inclusion behavior of these phenolic guests, a theoretical analysis was performed based on weighted global reactivity descriptors and weighted desolvation free energies of the guests. Global reactivity descriptors, defined the frame of Density Functional Theory (DFT), were calculated at B3LYP/6-31 g(d) level and desolvation free energies were obtained by using PCM solvation method at the same level of calculation. The theoretical analysis revealed that the inclusion behavior of the phenolic species can be explained in terms of the competition of hydrophobic and charge transfer interactions between the guest molecules and the β-CD based polymer.

Idioma originalInglés
Páginas (desde-hasta)63-68
Número de páginas6
PublicaciónJournal of Inclusion Phenomena
Volumen53
N.º1-2
DOI
EstadoPublicada - 1 oct 2005

Áreas temáticas de ASJC Scopus

  • Alimentación
  • Química (todo)
  • Física de la materia condensada

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