Infrared study of the acidic and basic forms of betaxolol

• Author(s): Canotilho, João ; Castro, R. A. Esteves de ; Helena, M. ; Teixeira, S. F. ; Leitão, M. Luísa P. ; Redinha, J. Simões
• Date: 2006
• Persistent ID: http://hdl.handle.net/10316/5086
• Origin: Estudo Geral - Universidade de Coimbra
• Subject(s): Ab initio calculations; IR spectroscopy; H-bonds; Betaxolol
• Document Type: Article
• Language: English

Description

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. http://www.sciencedirect.com/science/article/B6VNG-4GV9SRM-N/1/9a86cd7d502c202077a6a9d349c20269