Calorimetric study on inclusion of some alcohols into alpha-cyclodextrin cavities - Molecular mechanical calculation of hydration Gibbs energies

摘要

The enthalpies of transfer 2-propanol, 1,2-butanediol (BD) and 1-hexanol from aqueous to aqueous a-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 bom/surface area (GB/SA) model. The largest stabilization in Gibbs energy is obtained by the hydration (Delta H-hyd) of alpha-CD-1,2-butanediol complex among alpha-CD- butanediol isomers complexes.