Résumé:
The study investigates the formation of inclusion complexes between emodin and two cyclodextrin derivatives: β-cyclodextrin (β-CD) and tri-O-methyl-β-cyclodextrin (TOM-β- CD). The study uses computational modeling and spectroscopic analyses to characterize the structural and electronic properties of the formed complexes. Results show that β-CD forms more stable and robust complexes with emodin than those with TOM-β-CD. The analysis of frontier orbital energies shows greater electronic stability with β-CD than with TOM-β-CD. Additionally, intermolecular charge transfer is observed in both complexes formed with native β-CD and TOM-β-CD. Non-covalent interactions (NCI) confirm the presence of van der Waals and hydrogen bonds, contributing to the global stability of the host-invite complexes. These findings suggest that β-CD complexes are more suitable for applications requiring high stability, such as drug vectorization, while TOM-β-CD complexes may be interesting for charge transfer processes.
