Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/8133
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dc.contributor.authorMarques, M. P. M.-
dc.contributor.authorOliveira, P. J.-
dc.contributor.authorMoreno, A. J. M.-
dc.contributor.authorCarvalho, L. A. E. Batista de-
dc.date.accessioned2009-02-09T11:10:45Z-
dc.date.available2009-02-09T11:10:45Z-
dc.date.issued2002en_US
dc.identifier.citationJournal of Raman Spectroscopy. 33:10 (2002) 778-783en_US
dc.identifier.urihttp://hdl.handle.net/10316/8133-
dc.description.abstractThe 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 information is of great significance for the understanding of the biochemical role of carvedilol, which is strongly determined by the acid-base behaviour of the molecule. Copyright © 2002 John Wiley & Sons, Ltd.en_US
dc.language.isoengeng
dc.rightsopenAccesseng
dc.titleStudy of carvedilol by combined Raman spectroscopy and ab initio MO calculationsen_US
dc.typearticleen_US
dc.identifier.doi10.1002/jrs.916en_US
uc.controloAutoridadeSim-
item.fulltextCom Texto completo-
item.grantfulltextopen-
item.languageiso639-1en-
crisitem.author.deptFaculty of Sciences and Technology-
crisitem.author.deptFaculty of Sciences and Technology-
crisitem.author.deptFaculty of Sciences and Technology-
crisitem.author.parentdeptUniversity of Coimbra-
crisitem.author.parentdeptUniversity of Coimbra-
crisitem.author.parentdeptUniversity of Coimbra-
crisitem.author.researchunitQFM-UC – Molecular Physical-Chemistry R&D Unit-
crisitem.author.researchunitMARE - Marine and Environmental Sciences Centre-
crisitem.author.researchunitQFM-UC – Molecular Physical-Chemistry R&D Unit-
crisitem.author.orcid0000-0002-8391-0055-
crisitem.author.orcid0000-0003-3575-7604-
crisitem.author.orcid0000-0002-8059-8537-
Appears in Collections:FCTUC Ciências da Vida - Artigos em Revistas Internacionais
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