Theoretical Study on the Influence of Iron Mordant in the Optical Properties of Natural Dyes

Detalhes bibliográficos
Autor(a) principal: Candeias, A. Estevão
Data de Publicação: 2008
Outros Autores: Costa, C.T., Carvalho, A.J. Palace, Ramalho, J. P. Prates, Mendes, Paulo J.
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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spelling 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:RCAAP2023-08-08T03:52:57ZPortal AgregadorONG
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
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
repository.mail.fl_str_mv
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