Abstract
In this work study of complex formation of β-cyclodextrin with benzene was performed both experimentally and theoretically. Interaction of benzene with β-cyclodextrin in aqueous solutions was investigated by means of UV spectroscopy at temperatures in the range 291–303 K. The stoichiometric composition, stability constant, and thermodynamic parameters of “β-cyclodextrin-benzene” supramolecular structures formation were calculated from spectroscopic data. It was proved that 1:1 inclusion complex is mainly formed in aqueous solutions. The calculations of a spatial structure, formation energy, and vibration spectra in IR range for the complex of β-cyclodextrin with benzene were performed by Hartree–Fock–Roothaan method within PM3 semiempirical approximation with quantum chemistry package GAMESS (version 6.4). The calculated energy parameters for “β-cyclodextrin-benzene” inclusion complex are in agreement with experimental data.
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