A model for the interaction between β-cyclodextrin and some acrylic esters

The interaction between β-cyclodextrin and some acrylic esters is determined on the basis of semi-empirical potentials including Lennard-Jones, electrostatic and hydrogen bond contributions. The interaction energy is calculated using the ‘rigid molecule approximation’ of the molecular mechanics approach. A study of the potential energy experienced by the acrylic esters inside and beside the cavity allows us to determine the evolution (position and orientation) of molecules until they form inclusion complexes. There is a correlation between the increase in interaction energy and the hydrophobicity of the alkyl group in the esters, in agreement with experimental findings.