Spectroscopic investigations and crystal structure from synchrotron powder data of the inclusion complex of beta-cyclodextrin with atenolol |
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Authors: | Borodi Gheorghe Bratu Ioan Dragan Felicia Peschar René Helmholdt Robert B Hernanz Antonio |
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Institution: | National Institute for R&D of Isotopic and Molecular Technologies, P.O. Box 700, R-400293 Cluj-Napoca 5, Romania. |
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Abstract: | Inclusion complexes of atenolol with beta-cyclodextrin (beta-CD) in aqueous solution have been investigated with (1)H NMR and UV-vis spectroscopy. The stoichiometry of this inclusion complex was established to be equimolar (1:1) and its stability constant was determined by UV-vis spectroscopy. The crystal structure of the beta-CD-atenolol (1:1) inclusion compound has been solved from synchrotron powder diffraction data using direct-space search techniques. The crystal structure model and (1)H NMR data are in good agreement and, with support of Hyperchem MM+ molecular dynamics results, suggest which protons are likely to be involved in the inclusion process that leads to the supramolecular architecture of this guest-host complex. |
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Keywords: | Inclusion complexes β -Cyclodextrin Atenolol NMR UV– vis Synchrotron powder diffraction Stoichiometry Stability constants |
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