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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Bibliographic Details
Published in:Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Molecular and biomolecular spectroscopy, 2006-05, Vol.64 (2), p.279-286
Main Authors: Canotilho, João, Esteves de Castro, R.A., Helena, M., Teixeira, S.F., P. Leitão, M. Luísa, Redinha, J. Simões
Format: Article
Language:English
Subjects:
Ab initio calculations
Betaxolol
Betaxolol - chemistry
Carbon Tetrachloride - chemistry
H-bonds
Hydrogen Bonding
Hydrogen-Ion Concentration
IR spectroscopy
Molecular Conformation
Solvents - chemistry
Spectrophotometry, Infrared
Vibration
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Summary: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.
ISSN:1386-1425
DOI:10.1016/j.saa.2005.07.021