Calorimetric study on inclusion of some alcohols into α-cyclodextrin cavities |
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| Authors: | T Kimura M Fujisawa Y Nakano T Kamiyama T Otsu M Maeda S Takagi |
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| Institution: | (1) Department of Chemistry, Kinki University, Kowakae, Higashi-osaka 577-8502, Japan;(2) Department of Biotechnological Science, Kinki University, Nishimitani, Kinokawa-city, Wakayama 649-6493, Japan;(3) Faculty of Biology-oriented Science and Technology, Kinki University, Nishimitani, Kinokawa-city, Wakayama 649-6493, Japan |
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| Abstract: | The enthalpies of transfer 2-propanol, 1,2-butanediol (BD) and 1-hexanol from aqueous to aqueous α-cyclodextrin (CD) solutions
have been determined by microcalorimetry at various mole fractions at 298.15 K. To clarify stabilities of inclusion complexes
in aqueous solutions, hydration Gibbs energies calculation of inclusion complex of CD-alcohol were performed by using the
molecular mechanics with the MMFF94s force field in the generalized born/surface area (GB/SA) model. The largest stabilization
in Gibbs energy is obtained by the hydration (Δhyd
H) of α-CD-1,2-butanediol complex among α-CD-butanediol isomers complexes. |
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| Keywords: | cyclodextrins enthalpy of inclusion hydration Gibbs energy molecular mechanics molecular recognition |
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