Molecular Mechanical Calculation on Cyclodextrin Inclusion Complexes. I. The Structures of α-Cyclodextrin Complexes Estimated by van der Waals Interaction Energy Calculation

摘要: The geometries of inclusion complexes α-cyclodextrin (α-CD) with krypton, methanol, 1-propanol, and p-nitrophenol were estimated on the basis calculation energies (Evdw) due to van der Waals interactions between CD guest molecules. Evdw values computed by use Hill’s potential equation. A spatial relationship at which value became minimal was in good agreement that observed X-ray crystallography for such a molecule as 1-propanol or p-nitrophenol, is large size less polar. On other hand, significantly deviation found calculated complex polar and/or small molecules methanol krypton.