Calorimetric study on inclusion of some alcohols into α-cyclodextrin cavitiesMolecular mechanical calculation of hydration Gibbs energies

被引：0
|
作者：
T. Kimura
M. Fujisawa
Y. Nakano
T. Kamiyama
T. Otsu
M. Maeda
S. Takagi
机构：
[1] Kinki University,Department of Chemistry
[2] Kinki University,Department of Biotechnological Science
[3] Kinki University,Faculty of Biology
来源：
Journal of Thermal Analysis and Calorimetry | 2007年 / 90卷
关键词：
cyclodextrins; enthalpy of inclusion; hydration Gibbs energy; molecular mechanics; molecular recognition;
D O I：
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中图分类号：
学科分类号：
摘要：
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 (ΔhydH) of α-CD-1,2-butanediol complex among α-CD-butanediol isomers complexes.
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页码：581 / 585
页数：4
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