Netsu Sokutei, 39 (W39), p. 9, (2012)


On The Relationship of The Enthalpies of Inclusion by Cyclodextrains And The Interaction Energies

The enthalpies of transfer of ethanol from aqueous to aqueous α- or β-cyclodextrin (CD) solutions have been determined by microcalorimetry at various mole fraction at 298.15 K. The molar enthalpy of ethanol with α-CD was negative, whereas that with the α-CD system was positive. In order to clarify the major contribution of the interaction energy of CD's and guest molecules, the dispersion energies were determined using dispersion-corrected density functional theory calculations. In the case of α-CD, the dispersion energies increase with an increase in the number of carbon atoms of the guest molecule.