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Calorimetric study on inclusion of some alcohols into α-cyclodextrin cavities

Molecular mechanical calculation of hydration Gibbs energies

Journal of Thermal Analysis and Calorimetry
Volume/Issue:
Volume 90: Issue 2
DOI:
https://doi.org/10.1007/s10973-007-7914-1
Authors:
T. Kimura
,
M. Fujisawa
,
Y. Nakano
,
T. Kamiyama
,
T. Otsu
,
M. Maeda
, and
S. Takagi

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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Journal of Thermal Analysis and Calorimetry
Volume/Issue:
Volume 108: Issue 2
DOI:
https://doi.org/10.1007/s10973-011-2144-y
Authors:
Takayoshi Kimura
,
Takashi Yukiyama
, and
Masao Fujisawa

hydration Gibbs energies . J Thermal Anal Calorim . 2007 ; 90 : 581 – 585 . 10.1007/s10973-007-7914-1 . 12. Kimura , T , Fujie , S , Yukiyama , T , Kamiyama , T , Fujisawa , M

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