Infrared spectroscopy of racemic and enantiomeric forms of atenolol |
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Authors: | de Castro R A Esteves Canotilho João Barbosa Rui M Redinha J Simões |
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Affiliation: | Faculty of Pharmacy, Rua do Norte 3000-295, University of Coimbra, Portugal. |
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Abstract: | The molecular structure of conformational isomorphs given by X-ray diffraction for racemic and enantiomeric atenolol were optimized at the HF/6-31G* level of theory and the infrared spectra of the structure were calculated. These spectra are used to characterize the differences between the various atenolol conformers. The spectra of the (R,S)- and S-atenolol solid forms were recorded and the bands corresponding to the functional groups identified with the aid of the calculated spectra, fitting analysis, temperature effect and H/D isotopic exchange. Particular attention was paid to the stretch vibration modes of the functional groups present in the atenolol. |
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Keywords: | Atenolol β -Blockers Chiral drugs IR spectroscopy Conformational isomorphism |
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