caa a22 4500 463190599 CHVBK 20180406164907.0 cr unu---uuuuu 170326e20071101xx s 000 0 eng 10.1007/s10973-007-7914-1 doi (NATIONALLICENCE)springer-10.1007/s10973-007-7914-1 Calorimetric study on inclusion of some alcohols into α-cyclodextrin cavities [Elektronische Daten] Molecular mechanical calculation of hydration Gibbs energies [T. Kimura, M. Fujisawa, Y. Nakano, T. Kamiyama, T. Otsu, M. Maeda, S. Takagi] 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. Springer Science+Business Media LLC, 2007 cyclodextrins nationallicence enthalpy of inclusion nationallicence hydration Gibbs energy nationallicence molecular mechanics nationallicence molecular recognition nationallicence Kimura T. Department of Chemistry, Kinki University, 577-8502, Kowakae, Higashi-osaka, Japan aut Fujisawa M. Department of Biotechnological Science, Kinki University, 649-6493, Nishimitani, Kinokawa-city, Wakayama, Japan aut Nakano Y. Department of Chemistry, Kinki University, 577-8502, Kowakae, Higashi-osaka, Japan aut Kamiyama T. Department of Chemistry, Kinki University, 577-8502, Kowakae, Higashi-osaka, Japan aut Otsu T. Faculty of Biology-oriented Science and Technology, Kinki University, 649-6493, Nishimitani, Kinokawa-city, Wakayama, Japan aut Maeda M. Department of Chemistry, Kinki University, 577-8502, Kowakae, Higashi-osaka, Japan aut Takagi S. Department of Chemistry, Kinki University, 577-8502, Kowakae, Higashi-osaka, Japan aut Journal of Thermal Analysis and Calorimetry Springer US; http://www.springer-ny.com 90/2(2007-11-01), 581-585 1388-6150 90:2<581 2007 90 10973 https://doi.org/10.1007/s10973-007-7914-1 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10973-007-7914-1 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Kimura T. Department of Chemistry, Kinki University, 577-8502, Kowakae, Higashi-osaka, Japan aut NATIONALLICENCE 700 1- Fujisawa M. Department of Biotechnological Science, Kinki University, 649-6493, Nishimitani, Kinokawa-city, Wakayama, Japan aut NATIONALLICENCE 700 1- Nakano Y. Department of Chemistry, Kinki University, 577-8502, Kowakae, Higashi-osaka, Japan aut NATIONALLICENCE 700 1- Kamiyama T. Department of Chemistry, Kinki University, 577-8502, Kowakae, Higashi-osaka, Japan aut NATIONALLICENCE 700 1- Otsu T. Faculty of Biology-oriented Science and Technology, Kinki University, 649-6493, Nishimitani, Kinokawa-city, Wakayama, Japan aut NATIONALLICENCE 700 1- Maeda M. Department of Chemistry, Kinki University, 577-8502, Kowakae, Higashi-osaka, Japan aut NATIONALLICENCE 700 1- Takagi S. Department of Chemistry, Kinki University, 577-8502, Kowakae, Higashi-osaka, Japan aut NATIONALLICENCE 773 0- Journal of Thermal Analysis and Calorimetry Springer US; http://www.springer-ny.com 90/2(2007-11-01), 581-585 1388-6150 90:2<581 2007 90 10973 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer