Search Results
Calorimetric study on inclusion of some alcohols into α-cyclodextrin cavities
Molecular mechanical calculation of hydration Gibbs energies
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.
. The enthalpies of inclusion of all aliphatic nitriles with α-CD are exothermic from −1.2 to −26.3 kJ mol −1 and stabilized on inclusion with guest molecules. The enthalpies of inclusion of hexane nitrile acid and ethane nitrile showed the largest and
