SEMIEMPIRICAL CALCULATIONS ON CYCLODEXTRINS

In order to obtain information on the different reactivities of the hy droxyl groups of the glucopyranose units or the inclusion complex form ation mechanism, the charge distributions and the geometrical constrai nts must be determined. Geometry optimizations, employing the AM1 semi empirical method, have been performed for alpha-D-glucopyranose, alpha -, beta-, and gamma-cyclodextrins. The data obtained were compared wit h X-ray diffraction data of the cyclodextrins.