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One-and two-dimensional 1 H nuclear magnetic resonance ( 1 H NMR) spectra were measured in order to estimate the dissociation constants (K diss ) and molecular geometries of cyclodextrin (CD) with three organic isothiocyanates (ITC), allyl-ITC, 3-butenyl-ITC, and 4-pentenyl-ITC, in an aqueous solution (pH 5.0, I c ¼ 0:75 M). In every ITC, the K diss values decreased in the order of -CD > -CD > -CD, and the three rod-like linear molecules of ITCs were accommodated with the best fit into the smallest cavity of -CD. By rotating-frame nuclear Overhauser enhancement spectroscopy, cross peaks were found between the H-3 of -CD and the H-1 of AITC. From the result, the molecular geometry of -CD-AITC complex presume that the isothiocyanate group of AITC is located some where around the wideing rim and a hydrophobic allyl group is included within the hydrophobic cavity of -CD.

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