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...

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Detalhes bibliográficos
Autor principal: Canotilho, João (author)
Outros Autores: Castro, R. A. Esteves de (author), Helena, M. (author), Teixeira, S. F. (author), Leitão, M. Luísa P. (author), Redinha, J. Simões (author)
Formato: article
Idioma:eng
Publicado em: 2006
Assuntos:
Ab initio calculations
IR spectroscopy
H-bonds
Betaxolol
Texto completo:http://hdl.handle.net/10316/5086
País:Portugal
Oai:oai:estudogeral.sib.uc.pt:10316/5086
Descrição
Resumo: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.

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