Cyclodextrin-guest geometry by calculated 13C shifts

This theoretical model has been refined recently [45] by its extension to three dimensions, considering the cavity of the cyclodextrin to be a non-polar cylinder (e=2) in a larger aqueous medium (e=80). This gives a more accurate reflection of the effects of boundary conditions between the two volumes of differing polarity on the changes in chemical shifts. 

Tabular Listing of Calculated Cyclodextrin-Guest Inclusion Complexes 6.1 MOLECULAR MECHANICS CALCULATIONS 

This review was written while the author was a Visiting Assistant Professor of Chemistry at Vanderbilt University in Nashville, Tennessee (1991-92). The support of the faculty and staff is gratefully acknowledged. 

Bioorganic Chemistry, 2nd Ed., Springer-Verlag, New York (1989). 

Burkett and N. L. Allinger, Molecular Mechanics, American Chemical Society, 

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