Journal of Thermal Analysis and Calorimetry
Volume/Issue:
Volume 90: Issue 2
Calorimetric study on inclusion of some alcohols into α-cyclodextrin cavities
Molecular mechanical calculation of hydration Gibbs energies
Authors:
T. Kimura Kinki University Department of Chemistry Kowakae, Higashi-osaka 577-8502 Japan

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M. Fujisawa Kinki University Department of Biotechnological Science Nishimitani, Kinokawa-city, Wakayama 649-6493 Japan

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Y. Nakano Kinki University Department of Chemistry Kowakae, Higashi-osaka 577-8502 Japan

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T. Kamiyama Kinki University Department of Chemistry Kowakae, Higashi-osaka 577-8502 Japan

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T. Otsu Kinki University Faculty of Biology-oriented Science and Technology Nishimitani, Kinokawa-city, Wakayama 649-6493 Japan

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M. Maeda Kinki University Department of Chemistry Kowakae, Higashi-osaka 577-8502 Japan

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S. Takagi Kinki University Department of Chemistry Kowakae, Higashi-osaka 577-8502 Japan

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Pages:
581–585
Online Publication Date:
11 Jul 2007
Publication Date:
01 Nov 2007
Article Category:
Research Article
DOI:
https://doi.org/10.1007/s10973-007-7914-1
Keywords:
cyclodextrins; enthalpy of inclusion; hydration Gibbs energy; molecular mechanics; molecular recognition
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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 (ΔhydH) of α-CD-1,2-butanediol complex among α-CD-butanediol isomers complexes.

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Cover Journal of Thermal Analysis and Calorimetry
Journal of Thermal Analysis and Calorimetry
Print ISSN:
1388-6150
Online ISSN:
1572-8943

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Journal of Thermal Analysis and Calorimetry
Language English
Size A4
Year of
Foundation		 1969
Volumes
per Year		 1
Issues
per Year		 24
Founder Akadémiai Kiadó
Founder's
Address		 H-1117 Budapest, Hungary 1516 Budapest, PO Box 245.
Publisher Akadémiai Kiadó
Springer Nature Switzerland AG
Publisher's
Address		 H-1117 Budapest, Hungary 1516 Budapest, PO Box 245.
CH-6330 Cham, Switzerland Gewerbestrasse 11.
Responsible
Publisher		 Chief Executive Officer, Akadémiai Kiadó
ISSN 1388-6150 (Print)
ISSN 1588-2926 (Online)

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