publication . Article . 2002

Study of carvedilol by combined Raman spectroscopy andab initio MO calculations

António Moreno; António Moreno; Paulo Oliveira; Paulo Oliveira; Luis Batista de Carvalho; Luis Batista de Carvalho; Maria Paula Marques; Maria Paula Marques;
Open Access English
  • Published: 01 Jan 2002
  • Country: Portugal
Abstract
The novel cardioprotective drug carvedilol was studied by both Raman spectroscopy and ab initio molecular orbital methods (using the density functional theory approach). The spectra, acquired both for the solid samples and DMSO solutions as a function of pH, were assigned in view of the calculated wavenumbers and intensities, and also based on the experimental data obtained for individual compounds which comprise the molecule, namely carbazole and 1,2-dimethoxybenzene. The pH dependence of the Raman pattern of carvedilol was studied, and the pKa value of its secondary amine group was determined (pKa = 8.25) through pH titration experiments. This kind of informat...
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free text keywords: Chemistry, Carbazole, chemistry.chemical_compound, Density functional theory, Ab initio, Computational chemistry, Molecular orbital, Amine gas treating, Raman spectroscopy, symbols.namesake, symbols, Molecule, Titration
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