Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/8370
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dc.contributor.authorVueba, M. L.-
dc.contributor.authorPina, M. E.-
dc.contributor.authorCarvalho, L. A. E. Batista de-
dc.date.accessioned2009-02-09T14:51:26Z-
dc.date.available2009-02-09T14:51:26Z-
dc.date.issued2008en_US
dc.identifier.citationJournal of Pharmaceutical Sciences. 97:2 (2008) 845-859en_US
dc.identifier.urihttp://hdl.handle.net/10316/8370-
dc.description.abstractA thorough conformational analysis of ibuprofen [2-(4-isobutylphenyl) propionic acid] was carried by out, using density functional theory (DFT) calculations coupled to optical vibrational spectroscopy (both Raman and FTIR). Eight different geometries were found to be energy minima. The relative orientations of the substituent groups in the ibuprofen molecule, which can be considered as a para-substituted phenyl ring, were verified to hardly affect its conformational stability. The internal rotations converting the calculated conformers of ibuprofen were studied and the intramolecular interactions governing the conformational preferences of the molecule were analyzed by quantitative potential energy deconvolution using Fourier type profiles. The harmonic vibrational frequencies and corresponding intensities were calculated for all the conformers obtained, leading to the assignment of the spectra, and evidencing the sole presence of one of the lowest energy conformers in the solid state. Vibrational spectroscopic proof of intermolecular hydrogen bonds between the carboxylic groups of adjacent ibuprofen molecules, leading to the formation of dimers, was also obtained. © 2007 Wiley-Liss, Inc. and the American Pharmacists Association J Pharm Sci 97:845-859, 2008en_US
dc.language.isoengeng
dc.rightsopenAccesseng
dc.titleConformational stability of ibuprofen: Assessed by DFT calculations and optical vibrational spectroscopyen_US
dc.typearticleen_US
dc.identifier.doi10.1002/jps.21007en_US
item.fulltextCom Texto completo-
item.grantfulltextopen-
item.languageiso639-1en-
crisitem.author.deptFaculty of Pharmacy-
crisitem.author.deptFaculty of Sciences and Technology-
crisitem.author.parentdeptUniversity of Coimbra-
crisitem.author.researchunitCIEPQPF – Chemical Process Engineering and Forest Products Research Centre-
crisitem.author.researchunitQFM-UC – Molecular Physical-Chemistry R&D Unit-
crisitem.author.orcid0000-0003-0189-1370-
crisitem.author.orcid0000-0002-8059-8537-
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