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.
Áreas temáticas de ASJC Scopus
- Química (todo)
- Física de la materia condensada