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

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dc.contributor.authorCandeias, A. Estevão
dc.contributor.authorCosta, C.T.
dc.contributor.authorCarvalho, A.J. Palace
dc.contributor.authorRamalho, J. P. Prates
dc.contributor.authorMendes, Paulo J.
dc.date.accessioned2012-10-12T10:38:01Z
dc.date.available2012-10-12T10:38:01Z
dc.date.issued2008
dc.description.abstractGeometry 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.por
dc.identifier.authoremailcandeias@uevora.pt
dc.identifier.authoremailcmbd@uevora.pt
dc.identifier.authoremailajpalace@uevora.pt
dc.identifier.authoremailjpcar@uevora.pt
dc.identifier.authoremailpjgm@uevora.pt
dc.identifier.citationMaterials Science Forum, 587-588 (2008) 608-612por
dc.identifier.revistaMaterials Science Forum
dc.identifier.scientificarea305por
dc.identifier.sharewithQUI-Publicações-Artigos em Revistas Internacionais com Arbitragem Científicapor
dc.identifier.urihttp://www.scientific.net/MSF.587-588.608
dc.identifier.urihttp://hdl.handle.net/10174/5342
dc.identifier.volume587-588
dc.language.isoengpor
dc.peerreviewedyespor
dc.publisherTrans Tech publicationspor
dc.rightsopenAccesspor
dc.subjectNatural dyespor
dc.subjectMordantspor
dc.subjectDFTpor
dc.subjectTD-DFTpor
dc.subjectElectronic Spectrapor
dc.titleTheoretical Study on the Influence of Iron Mordant in the Optical Properties of Natural Dyespor
dc.typearticlepor
degois.publication.firstPage608por
degois.publication.lastPage612por
degois.publication.titleMaterials Science Forumpor
degois.publication.volume587-588por

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