title: Infrared study of the acidic and basic forms of betaxolol.
abstract: Betaxolol and its respective hydrochloride salt were studied in solution by computational calculations and infrared spectroscopy. The solution molecular conformations were taken to be the same as those exhibited by the compounds in the solid state given by X-ray diffraction and calculated after full geometry optimization by ab initio Hartree-Fock methods using the 6-31G(d) basis set. Infrared spectra of carbon tetrachloride solutions provide valuable information on the structure of the compounds in non-polar solvents at different concentrations.
authors.affiliation: Faculty of Pharmacy, Rua do Norte 3000-295, University of Coimbra, Portugal. jcano@ci.uc.pt
authors.forename: João
authors.initials: J
authors.lastname: Canotilho
authors.forename: R A
authors.initials: RA
authors.lastname: Esteves de Castro
authors.forename: M
authors.initials: M
authors.lastname: Helena
authors.forename: S F
authors.initials: SF
authors.lastname: Teixeira
authors.forename: M Luísa
authors.initials: ML
authors.lastname: P Leitão
authors.forename: J Simões
authors.initials: JS
authors.lastname: Redinha
mesh_terms: D015784:Betaxolol / Q000737:chemistry*; D002251:Carbon Tetrachloride / Q000737:chemistry; D006860:Hydrogen Bonding; D006863:Hydrogen-Ion Concentration; D008968:Molecular Conformation; D012997:Solvents / Q000737:chemistry; D013055:Spectrophotometry, Infrared; D014732:Vibration
chemical_list: D012997:Solvents; D002251:Carbon Tetrachloride; D015784:Betaxolol