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: Article

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

Huella dactilar

cyclodextrins
Cyclodextrins
Phenol
Complexation
phenols
phenol
polymers
Polymers
chemical derivatives
inclusions
Derivatives
Free energy
reactivity
free energy
Pulse code modulation
Solvation
energy
Density functional theory
solvation
Charge transfer

ASJC Scopus subject areas

  • Food Science
  • Chemistry(all)
  • Condensed Matter Physics

Citar esto

Flores, Jessica ; Jiménez, Verónica ; Belmar, Julio ; Mansilla, Héctor D. ; Alderete, Joel B. / Inclusion complexation of phenol derivatives with a β-cyclodextrin based polymer. En: Journal of Inclusion Phenomena. 2005 ; Vol. 53, N.º 1-2. pp. 63-68.
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abstract = "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.",
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Inclusion complexation of phenol derivatives with a β-cyclodextrin based polymer. / Flores, Jessica; Jiménez, Verónica; Belmar, Julio; Mansilla, Héctor D.; Alderete, Joel B.

En: Journal of Inclusion Phenomena, Vol. 53, N.º 1-2, 01.10.2005, p. 63-68.

Resultado de la investigación: Article

TY - JOUR

T1 - Inclusion complexation of phenol derivatives with a β-cyclodextrin based polymer

AU - Flores, Jessica

AU - Jiménez, Verónica

AU - Belmar, Julio

AU - Mansilla, Héctor D.

AU - Alderete, Joel B.

PY - 2005/10/1

Y1 - 2005/10/1

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AB - 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.

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KW - Global reactivity descriptors

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