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This study involves initial Hartree-Fock and Density Functional theory calculations onthe molecular recognition of the cyclodextrins. The α-cyclodextrin-acetophenone complexationsystem was investigated with PM3, HF/3-21G* and B3LYP/3-21G* methods. The results indicatedthat the inclusion orientation in which the acetyl group of the acetophenone points towards thesecondary hydroxyls of the a-cyclodextrin was preferable in energy. The steric effect wassupposed as the physical reason of such a behavior Hence, the simple rule the anti-parallelarrangement of the dipoles of the host and guest molecules in the cyclodextrin complexqtion is notgenerally applicable.
The study involves initial Hartree-Fock and Density Functional theory calculations on the molecular recognition of the cyclodextrins. The α-cyclodextrin-acetophenone complex system was investigated with PM3, HF / 3-21G * and B3LYP / 3-21G * methods. The results indicated that the the inclusion orientation in which the acetyl group of the acetophenone points towards thesecondary hydroxyls of the a-cyclodextrin was preferable in energy. The steric effect wassupposed as the physical reason of such a behavior therefore, the simple rule the anti-parallelarrangement of the dipoles of the host and guest molecules in the cyclodextrin complexqtion is notgenerally applicable.