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Thickness Recognition of Bolaamphiphiles by α-Cyclodextrin

✍ Scribed by Axel Müller; Gerhard Wenz

Publisher: John Wiley and Sons
Year: 2007
Tongue: English
Weight: 303 KB
Volume: 13
Category: Article
ISSN: 0947-6539
DOI: 10.1002/chem.200600764

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✦ Synopsis

Abstract

The minimum internal diameters of α‐, β‐, and γ‐cyclodextrin were calculated by a space filling algorithm, MolShape, from the electron density maps created by semiempirical AM1 and PM3 calculations using Gaussian03. In addition, the minimum diameters of a series of dicationic bolaamphiphiles were calculated by MolShape as well. The calculated diameters of these hosts and guests allowed prognosis about the stabilities of the corresponding inclusion compounds. The experimental binding data, obtained by isothermal titration calorimetry (ITC), revealed indeed a very pronounced thickness recognition and correlate well with the calculated diameters.

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