Theoretical Study on the Influence of Iron Mordant in the Optical Properties of Natural Dyes
Autor(a) principal: | |
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Data de Publicação: | 2008 |
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/10174/5342 |
Resumo: | Geometry optimization of free alizarin, purpurin and luteolin and coordinated Fe(II) complexes was performed at DFT/B3LYP level. TD-DFT spectra were also calculated for free and coordinated alizarin and luteolin. For the Fe(II) complexes several spin multiplicities have been calculated and quintuplet spin structures were found to be the most stable. In the luteolin-Fe(II) complex, the coordination of the chromophore with the iron leads to a decrease in the lower energy band. In the case of luteolin complex, a new band emerges due to interactions between the delocalized electrons of the luteolin molecule with the d metal orbitals. |
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Theoretical Study on the Influence of Iron Mordant in the Optical Properties of Natural DyesNatural dyesMordantsDFTTD-DFTElectronic SpectraGeometry optimization of free alizarin, purpurin and luteolin and coordinated Fe(II) complexes was performed at DFT/B3LYP level. TD-DFT spectra were also calculated for free and coordinated alizarin and luteolin. For the Fe(II) complexes several spin multiplicities have been calculated and quintuplet spin structures were found to be the most stable. In the luteolin-Fe(II) complex, the coordination of the chromophore with the iron leads to a decrease in the lower energy band. In the case of luteolin complex, a new band emerges due to interactions between the delocalized electrons of the luteolin molecule with the d metal orbitals.Trans Tech publications2012-10-12T10:38:01Z2012-10-122008-01-01T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articlehttp://hdl.handle.net/10174/5342http://hdl.handle.net/10174/5342engMaterials Science Forum, 587-588 (2008) 608-612http://www.scientific.net/MSF.587-588.608587-588Materials Science ForumQUI-Publicações-Artigos em Revistas Internacionais com Arbitragem Científicacandeias@uevora.ptcmbd@uevora.ptajpalace@uevora.ptjpcar@uevora.ptpjgm@uevora.pt305Candeias, A. EstevãoCosta, C.T.Carvalho, A.J. PalaceRamalho, J. P. PratesMendes, Paulo J.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:RCAAP2024-01-03T18:43:56Zoai:dspace.uevora.pt:10174/5342Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-20T01:00:19.812787Repositório 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 |
Theoretical Study on the Influence of Iron Mordant in the Optical Properties of Natural Dyes |
title |
Theoretical Study on the Influence of Iron Mordant in the Optical Properties of Natural Dyes |
spellingShingle |
Theoretical Study on the Influence of Iron Mordant in the Optical Properties of Natural Dyes Candeias, A. Estevão Natural dyes Mordants DFT TD-DFT Electronic Spectra |
title_short |
Theoretical Study on the Influence of Iron Mordant in the Optical Properties of Natural Dyes |
title_full |
Theoretical Study on the Influence of Iron Mordant in the Optical Properties of Natural Dyes |
title_fullStr |
Theoretical Study on the Influence of Iron Mordant in the Optical Properties of Natural Dyes |
title_full_unstemmed |
Theoretical Study on the Influence of Iron Mordant in the Optical Properties of Natural Dyes |
title_sort |
Theoretical Study on the Influence of Iron Mordant in the Optical Properties of Natural Dyes |
author |
Candeias, A. Estevão |
author_facet |
Candeias, A. Estevão Costa, C.T. Carvalho, A.J. Palace Ramalho, J. P. Prates Mendes, Paulo J. |
author_role |
author |
author2 |
Costa, C.T. Carvalho, A.J. Palace Ramalho, J. P. Prates Mendes, Paulo J. |
author2_role |
author author author author |
dc.contributor.author.fl_str_mv |
Candeias, A. Estevão Costa, C.T. Carvalho, A.J. Palace Ramalho, J. P. Prates Mendes, Paulo J. |
dc.subject.por.fl_str_mv |
Natural dyes Mordants DFT TD-DFT Electronic Spectra |
topic |
Natural dyes Mordants DFT TD-DFT Electronic Spectra |
description |
Geometry optimization of free alizarin, purpurin and luteolin and coordinated Fe(II) complexes was performed at DFT/B3LYP level. TD-DFT spectra were also calculated for free and coordinated alizarin and luteolin. For the Fe(II) complexes several spin multiplicities have been calculated and quintuplet spin structures were found to be the most stable. In the luteolin-Fe(II) complex, the coordination of the chromophore with the iron leads to a decrease in the lower energy band. In the case of luteolin complex, a new band emerges due to interactions between the delocalized electrons of the luteolin molecule with the d metal orbitals. |
publishDate |
2008 |
dc.date.none.fl_str_mv |
2008-01-01T00:00:00Z 2012-10-12T10:38:01Z 2012-10-12 |
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/10174/5342 http://hdl.handle.net/10174/5342 |
url |
http://hdl.handle.net/10174/5342 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
Materials Science Forum, 587-588 (2008) 608-612 http://www.scientific.net/MSF.587-588.608 587-588 Materials Science Forum QUI-Publicações-Artigos em Revistas Internacionais com Arbitragem Científica candeias@uevora.pt cmbd@uevora.pt ajpalace@uevora.pt jpcar@uevora.pt pjgm@uevora.pt 305 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.publisher.none.fl_str_mv |
Trans Tech publications |
publisher.none.fl_str_mv |
Trans Tech publications |
dc.source.none.fl_str_mv |
reponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação instacron:RCAAP |
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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) |
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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1799136486010912768 |