title: Infrared spectroscopy of racemic and enantiomeric forms of atenolol.
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.
authors.affiliation: Faculty of Pharmacy, Rua do Norte 3000-295, University of Coimbra, Portugal.
authors.forename: R A Esteves
authors.initials: RA
authors.lastname: de Castro
authors.forename: João
authors.initials: J
authors.lastname: Canotilho
authors.forename: Rui M
authors.initials: RM
authors.lastname: Barbosa
authors.forename: J Simões
authors.initials: JS
authors.lastname: Redinha
mesh_terms: D001262:Atenolol / Q000737:chemistry*; D002251:Carbon Tetrachloride / Q000737:chemistry; D003903:Deuterium / Q000737:chemistry; D006860:Hydrogen Bonding; D013055:Spectrophotometry, Infrared; D013237:Stereoisomerism; D013696:Temperature; D013816:Thermodynamics; D014732:Vibration
chemical_list: D001262:Atenolol; D003903:Deuterium; D002251:Carbon Tetrachloride