| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 170717 | Comptes Rendus Chimie | 2013 | 8 Pages |
Abstract
Host-guest interactions of β-cyclodextrin (β-CD) with paeonol (PAE) were simulated using semi-empirical PM3 and both ONIOM2 [(B3LYP/6-31G*:PM3), (HF/6-31G*:PM3)] methods. The results obtained with PM3 method clearly indicate that the complexes formed are energetically favored with or without solvent, the model 1 (PAE entering into the cavity of β-CD from its wide side by OCH3 group) is found more favored than the model 2 (PAE entering into the cavity of β-CD from its wide side by COCH3 group). Finally, natural bonding orbital (NBO) analysis was performed based on ONIOM2 optimized complexes to quantify the donor–acceptor interactions between PAE and β-CD.
Related Topics
Physical Sciences and Engineering
Chemical Engineering
Chemical Engineering (General)
Authors
Sakina Haiahem, Leila Nouar, Imen Djilani, Abdelazize Bouhadiba, Fatiha Madi, Djamel Eddine Khatmi,