A conformational study of hydroxyflavones by vibrational spectroscopy coupled to DFT calculations
Autor(a) principal: | |
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Data de Publicação: | 2013 |
Outros Autores: | , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
Texto Completo: | http://hdl.handle.net/10316/45061 https://doi.org/10.1016/j.saa.2013.01.038 |
Resumo: | The conformational preferences of a series of hydroxyflavones were studied by Raman and FTIR spectroscopies, coupled to Density Functional Theory calculations. Special attention was paid to the effect of hydroxyl substitution, due to its importance on the biological activity of these compounds. Their conformational preferences were found to be determined mainly by the orientation of the hydroxylic groups at C(7) and within the catechol moiety, leading to the occurrence of distinct conformers in the solid state. A complete assignment of the experimental spectra was carried out for these molecules, in the light of their most stable conformers and the corresponding predicted vibrational pattern. |
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A conformational study of hydroxyflavones by vibrational spectroscopy coupled to DFT calculationsFlavonesModels, MolecularMolecular ConformationSpectroscopy, Fourier Transform InfraredSpectrum Analysis, RamanThe conformational preferences of a series of hydroxyflavones were studied by Raman and FTIR spectroscopies, coupled to Density Functional Theory calculations. Special attention was paid to the effect of hydroxyl substitution, due to its importance on the biological activity of these compounds. Their conformational preferences were found to be determined mainly by the orientation of the hydroxylic groups at C(7) and within the catechol moiety, leading to the occurrence of distinct conformers in the solid state. A complete assignment of the experimental spectra was carried out for these molecules, in the light of their most stable conformers and the corresponding predicted vibrational pattern.2013-01-01info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articlehttp://hdl.handle.net/10316/45061http://hdl.handle.net/10316/45061https://doi.org/10.1016/j.saa.2013.01.038https://doi.org/10.1016/j.saa.2013.01.038engMachado, N. F. L.Carvalho, L. A. E. Batista deOtero, J. C.Marques, M. P. M.info: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:RCAAP2022-05-25T04:19:59ZPortal AgregadorONG |
dc.title.none.fl_str_mv |
A conformational study of hydroxyflavones by vibrational spectroscopy coupled to DFT calculations |
title |
A conformational study of hydroxyflavones by vibrational spectroscopy coupled to DFT calculations |
spellingShingle |
A conformational study of hydroxyflavones by vibrational spectroscopy coupled to DFT calculations Machado, N. F. L. Flavones Models, Molecular Molecular Conformation Spectroscopy, Fourier Transform Infrared Spectrum Analysis, Raman |
title_short |
A conformational study of hydroxyflavones by vibrational spectroscopy coupled to DFT calculations |
title_full |
A conformational study of hydroxyflavones by vibrational spectroscopy coupled to DFT calculations |
title_fullStr |
A conformational study of hydroxyflavones by vibrational spectroscopy coupled to DFT calculations |
title_full_unstemmed |
A conformational study of hydroxyflavones by vibrational spectroscopy coupled to DFT calculations |
title_sort |
A conformational study of hydroxyflavones by vibrational spectroscopy coupled to DFT calculations |
author |
Machado, N. F. L. |
author_facet |
Machado, N. F. L. Carvalho, L. A. E. Batista de Otero, J. C. Marques, M. P. M. |
author_role |
author |
author2 |
Carvalho, L. A. E. Batista de Otero, J. C. Marques, M. P. M. |
author2_role |
author author author |
dc.contributor.author.fl_str_mv |
Machado, N. F. L. Carvalho, L. A. E. Batista de Otero, J. C. Marques, M. P. M. |
dc.subject.por.fl_str_mv |
Flavones Models, Molecular Molecular Conformation Spectroscopy, Fourier Transform Infrared Spectrum Analysis, Raman |
topic |
Flavones Models, Molecular Molecular Conformation Spectroscopy, Fourier Transform Infrared Spectrum Analysis, Raman |
description |
The conformational preferences of a series of hydroxyflavones were studied by Raman and FTIR spectroscopies, coupled to Density Functional Theory calculations. Special attention was paid to the effect of hydroxyl substitution, due to its importance on the biological activity of these compounds. Their conformational preferences were found to be determined mainly by the orientation of the hydroxylic groups at C(7) and within the catechol moiety, leading to the occurrence of distinct conformers in the solid state. A complete assignment of the experimental spectra was carried out for these molecules, in the light of their most stable conformers and the corresponding predicted vibrational pattern. |
publishDate |
2013 |
dc.date.none.fl_str_mv |
2013-01-01 |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
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/10316/45061 http://hdl.handle.net/10316/45061 https://doi.org/10.1016/j.saa.2013.01.038 https://doi.org/10.1016/j.saa.2013.01.038 |
url |
http://hdl.handle.net/10316/45061 https://doi.org/10.1016/j.saa.2013.01.038 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.source.none.fl_str_mv |
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Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
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RCAAP |
institution |
RCAAP |
reponame_str |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
collection |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
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1777302659369271296 |