Equilibrium geometries and electronic structures of complexes between β-cyclodextrin (β-CD) and some small molecules as well as monosaccharides were investigated by Austin Model 1 (AM1) to obtain binding energy of the complexes. It was indicated that β-CD could bind the structurally similar solvent molecules and monosaccharides because of the negative binding energy of the complexes, and especially could show the chiral binding ability to monosaccharides with more hydroxyl groups, due to its chiral characteristics. The complexes were stabilized by the hydrogen bonding between β-CD and guests. Based on the AM1 optimized geometries, the IR spectra were calculated by AM1 method. Vibration frequencies of O-H bonds in the guests were red-shifted owing to the weakening of the O-H bonds with the formation of the complexes.
 J. Saejtli: Cyclodextrin Technology, Kluwer-Academic, Dordrecht, 1988, p. 17.
 Y. Liu and L. Li: “Molecular recognition of supramolecular system. The recent development in the study on molecular recognition and molecular assembly using cyclodextrin as an acceptor”, Prog. Nat. Sci., Vol. 10, (2000), pp. 961–968.
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