Infrared study of the acidic and basic forms of betaxolol.
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.
Canotilho
João
J
Faculty of Pharmacy, Rua do Norte 3000-295, University of Coimbra, Portugal. jcano@ci.uc.pt
Esteves de Castro
R A
RA
Helena
M
M
Teixeira
S F
SF
P Leitão
M Luísa
ML
Redinha
J Simões
JS
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
D012997:Solvents; D002251:Carbon Tetrachloride; D015784:Betaxolol