Citation: Lei LIU, Xiao Song LI, Qing Xiang GUO, You Cheng LIU. Hartree-Fock and Density Functional Theory Studies on the Molecular Recognition of the Cyclodextrin[J]. Chinese Chemical Letters, ;1999, 10(12): 1053-1056. shu

Hartree-Fock and Density Functional Theory Studies on the Molecular Recognition of the Cyclodextrin

Department of Chemistry University of Science and Technology of China Hefei 230026

Received Date: 6 July 1999

This study involves initial Hartree-Fock and Density Functional theory calculations on the molecular recognition of the cyclodextrins. The α-cyclodextrin-acetophenone complexation system was investigated with PM3, HF/3-21G^* and B3LYP/3-21G^* methods. The results indicated that the inclusion orientation in which the acetyl group of the acetophenone points towards the secondary hydroxyls of the α-cyclodextrin was preferable in energy. The steric effect was supposed as the physical reason of such a behavior. Hence, the simple rule the anti-parallel arrangement of the dipoles of the host and guest molecules in the cyclodextrin complexation is not generally applicable.
- ab initio,
- acetophenone,
- cyclodextrin,
- density functional theory,
- molecular recognition
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