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Thickness Recognition of Bolaamphiphiles by α‐Cyclodextrin
Author(s) -
Müller Axel,
Wenz Gerhard
Publication year - 2007
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.200600764
Subject(s) - isothermal titration calorimetry , cyclodextrin , isothermal process , chemistry , inclusion (mineral) , space (punctuation) , titration , calorimetry , crystallography , thermodynamics , materials science , mineralogy , physics , organic chemistry , computer science , operating system
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.