Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1235088 | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2007 | 7 Pages |
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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Authors
R.A. Esteves de Castro, João Canotilho, Rui M. Barbosa, J. Simões Redinha,