Résumé:
In this present work, the complex of emodin (EMH) and β-cyclodextrin (β-CD) was studied theoretically by different methods of computational calculations in vacuum, water and benzene using the method of implicit solvation (model IEFPCM).
Two orientations A and B are chosen to construct the inclusion complex.
Each orientation has been optimized and subjected to a succession of calculations, frequency, NMR1H, analyses: NBO, NCI…..
The energy balance showed that the two complexes formed are stable with orientation A is more stable in vacuum, water and benzene.
