Computational study on the encapsulation of ethylparaben into β-cyclodextrin

Two models namely A and B were considered to investigate the inclusion process of ethylparaben into β-CD cavity by means PM3, HF/6-31G (d) and B3LYP/6-31G (d). The obtained results with PM3 method clearly indicate that the formed complexes are energetically favored with or without solvent; the B complex is found more favored than A complex. The calculated deformations energies show that the geometry of β-CD is deformed in the complexation process on the other hand the ethylparaben do not undergo deformation. Finally, From NBO analysis, the donor and acceptor interactions between ethylparaben and β-CD were analyzed and discussed.