Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
4764551 | Comptes Rendus Chimie | 2017 | 10 Pages |
Abstract
In this study, the complexation of trans 3,5,3â²,4â²-tetrahydroxystilbene, also known as piceatannol (PIC), with β-cyclodextrin (β-CD) was investigated using the semi-empirical PM3 method in vacuum. Two orientations were assessed for the encapsulation of piceatannol in the cavity of β-cyclodextrin. The orientation in which the A aromatic ring of PIC was directed toward the inner cavity of β-CD was named 'A' and that in which the B aromatic ring is located inside the β-CD cavity was named 'B'. The results indicated that both orientations were favorable for the complexation of PIC/β-CD. Indeed, the energy difference between the two orientations was less than 1 kcal/mol. Additionally, the negative interaction energies obtained for a 1:1 stoichiometry suggest that the complexation process is exothermic and indicate that the PIC/β-CD complex was highly stable and enthalpically driven. HOMO and LUMO investigations confirmed these results.
Related Topics
Physical Sciences and Engineering
Chemical Engineering
Chemical Engineering (General)
Authors
Hanane Messiad, Tarek Yousfi, Rayenne Djemil, Habiba Amira-Guebailia,