Semiempirical calculations on cyclodextrins

In order to obtain information on the different reactivities of the hydroxyl groups of the glucopyranose units or the inclusion complex formation mechanism, the charge distributions and the geometrical constraints must be determined. Geometry optimizations, employing the AM1 semiempirical method, have been performed for -D-glucopyranose, –,–, and -cyclodextrins. The data obtained were compared with X-ray diffraction data of the cyclodextrins.Dedicated to Professor József Szejtli.