Abstract
PM3 molecular orbital calculations were performed on the inclusion complexation of α-cyclodextrin (CD) with 4-fluorophenol. In the crystal lattice, the complexation orientation in which the OH points at primary hydroxyls of the CD was found preferable in energy, caused by the hydrogen bonding between the OH group of the 4-fluorophenol and the glycosidic oxygen of the α-CD. However, in aqueous solution, the complexation orientation in which the F is hidden inside the CD cavity is more favorable. PM3 calculations on the hydrogen-bonded 4-fluorophenol-water complexation indicate that the stronger interaction between the OH group and water may lead to such a result.
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