Conformational study of ketoprofen by combined DFT calculations and Raman spectroscopy

Detalhes bibliográficos
Autor(a) principal: Vueba, M. L.
Data de Publicação: 2006
Outros Autores: Pina, M. E., Veiga, F., Sousa, J. J., Carvalho, L. A. E. Batista de
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
DOI: 10.1016/j.ijpharm.2005.09.019
Texto Completo: http://hdl.handle.net/10316/5749
https://doi.org/10.1016/j.ijpharm.2005.09.019
Resumo: A conformational study of ketoprofen was carried out by both density functional theory (DFT) calculations and Raman spectroscopy. Nine different geometries were found to correspond to energy minimum conformations but only one of them was experimentally detected in the condensed phase spectra.
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spelling Conformational study of ketoprofen by combined DFT calculations and Raman spectroscopyKetoprofenDFT calculationsRaman spectroscopyFTIR spectroscopyConformational analysisRotational isomerismA conformational study of ketoprofen was carried out by both density functional theory (DFT) calculations and Raman spectroscopy. Nine different geometries were found to correspond to energy minimum conformations but only one of them was experimentally detected in the condensed phase spectra.http://www.sciencedirect.com/science/article/B6T7W-4HGM796-2/1/6cedf602b0e0b1233ab158acd2f80f232006info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleaplication/PDFhttp://hdl.handle.net/10316/5749http://hdl.handle.net/10316/5749https://doi.org/10.1016/j.ijpharm.2005.09.019engInternational Journal of Pharmaceutics. 307:1 (2006) 56-65Vueba, M. L.Pina, M. E.Veiga, F.Sousa, J. J.Carvalho, L. A. E. Batista deinfo:eu-repo/semantics/openAccessreponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãoinstacron:RCAAP2021-11-08T11:11:22Zoai:estudogeral.uc.pt:10316/5749Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T20:47:23.319470Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãofalse
dc.title.none.fl_str_mv Conformational study of ketoprofen by combined DFT calculations and Raman spectroscopy
title Conformational study of ketoprofen by combined DFT calculations and Raman spectroscopy
spellingShingle Conformational study of ketoprofen by combined DFT calculations and Raman spectroscopy
Conformational study of ketoprofen by combined DFT calculations and Raman spectroscopy
Vueba, M. L.
Ketoprofen
DFT calculations
Raman spectroscopy
FTIR spectroscopy
Conformational analysis
Rotational isomerism
Vueba, M. L.
Ketoprofen
DFT calculations
Raman spectroscopy
FTIR spectroscopy
Conformational analysis
Rotational isomerism
title_short Conformational study of ketoprofen by combined DFT calculations and Raman spectroscopy
title_full Conformational study of ketoprofen by combined DFT calculations and Raman spectroscopy
title_fullStr Conformational study of ketoprofen by combined DFT calculations and Raman spectroscopy
Conformational study of ketoprofen by combined DFT calculations and Raman spectroscopy
title_full_unstemmed Conformational study of ketoprofen by combined DFT calculations and Raman spectroscopy
Conformational study of ketoprofen by combined DFT calculations and Raman spectroscopy
title_sort Conformational study of ketoprofen by combined DFT calculations and Raman spectroscopy
author Vueba, M. L.
author_facet Vueba, M. L.
Vueba, M. L.
Pina, M. E.
Veiga, F.
Sousa, J. J.
Carvalho, L. A. E. Batista de
Pina, M. E.
Veiga, F.
Sousa, J. J.
Carvalho, L. A. E. Batista de
author_role author
author2 Pina, M. E.
Veiga, F.
Sousa, J. J.
Carvalho, L. A. E. Batista de
author2_role author
author
author
author
dc.contributor.author.fl_str_mv Vueba, M. L.
Pina, M. E.
Veiga, F.
Sousa, J. J.
Carvalho, L. A. E. Batista de
dc.subject.por.fl_str_mv Ketoprofen
DFT calculations
Raman spectroscopy
FTIR spectroscopy
Conformational analysis
Rotational isomerism
topic Ketoprofen
DFT calculations
Raman spectroscopy
FTIR spectroscopy
Conformational analysis
Rotational isomerism
description A conformational study of ketoprofen was carried out by both density functional theory (DFT) calculations and Raman spectroscopy. Nine different geometries were found to correspond to energy minimum conformations but only one of them was experimentally detected in the condensed phase spectra.
publishDate 2006
dc.date.none.fl_str_mv 2006
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dc.type.driver.fl_str_mv info:eu-repo/semantics/article
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://hdl.handle.net/10316/5749
http://hdl.handle.net/10316/5749
https://doi.org/10.1016/j.ijpharm.2005.09.019
url http://hdl.handle.net/10316/5749
https://doi.org/10.1016/j.ijpharm.2005.09.019
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv International Journal of Pharmaceutics. 307:1 (2006) 56-65
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv aplication/PDF
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instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
instacron:RCAAP
instname_str Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
instacron_str RCAAP
institution RCAAP
reponame_str Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
collection Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
repository.name.fl_str_mv Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
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dc.identifier.doi.none.fl_str_mv 10.1016/j.ijpharm.2005.09.019

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