Correlation Between the Thermodynamic Functions of Molecular Inclusion of Monohydric Alcohols into Cyclodextrin and Their Molecular Surface Areas

Masao FUJISAWA^a* and Takayoshi KIMURA^b

(Received: May 9, 2001; Accepted for publication: July 5, 2001; Published on Web: August 27, 2001)

To clarify the mechanism of molecular recognition and discrimination in aqueous solutions, thermodynamic functions were investigated in the past systematically for the molecular inclusion of alcohols into a- and b-Cyclodextrin(CD) cavities in aqueous solutions by the present authors. In this paper, various molecular surface areas of monohydric alcohols were determined. The correlation of the molecular surface area of monohydric alcohols with the thermodynamics functions of molecular inclusion into cyclodextrin was examined. The enthalpies of inclusion of monohydric alcohols with CD increased in proportion to the hydrophobic surface of monohydric alcohols

Keywords: molecular recognition, surface area, molecular orbital method

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