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Title: Theoretical Study on the Influence of Iron Mordant in the Optical Properties of Natural Dyes
Authors: Candeias, A. Estevão
Costa, C.T.
Carvalho, A.J. Palace
Ramalho, J. P. Prates
Mendes, Paulo J.
Keywords: Natural dyes
Electronic Spectra
Issue Date: 2008
Publisher: Trans Tech publications
Citation: Materials Science Forum, 587-588 (2008) 608-612
Abstract: 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.
Type: article
Appears in Collections:QUI - Publicações - Artigos em Revistas Internacionais Com Arbitragem Científica
CQE - Publicações - Artigos em Revistas Internacionais Com Arbitragem Científica

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