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Title: Infrared study of the acidic and basic forms of betaxolol
Authors: Canotilho, João 
Castro, R. A. Esteves de 
Helena, M. 
Teixeira, S. F. 
Leitão, M. Luísa P. 
Redinha, J. Simões 
Keywords: Ab initio calculations; IR spectroscopy; H-bonds; Betaxolol
Issue Date: 2006
Citation: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 64:2 (2006) 279-286
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.
Rights: openAccess
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais

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