Physisorption in cyclodextrin cavities: an analytical model

We have studied the interaction energy between α-, β- and γ-cyclodextrin with guest molecules of different sizes, using a simple pairwise-additive Lennard-Jones potential and a continuum description of the cavity walls, assuming two types of geometries for the latter: cylindrical and conical. This simple interaction potential allows us to establish the parameter σ of the guest molecule which forms the most stable inclusion complex with each cyclodextrin, as well as the maximum size of the guest molecule above which inclusion complexes cannot be formed.