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

M. Carreira; António Estevao Candeias; A. Manhita; C.T. Costa; P.J. Mendes; A.J. Palace Carvalho; J.P. Prates Ramalho

doi:10.4028/www.scientific.net/MSF.587-588.608

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Theoretical Study on the Influence of Iron Mordant in the Optical Properties of Natural Dyes
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HomeMaterials Science ForumMaterials Science Forum Vols. 587-588Theoretical Study on the Influence of Iron Mordant...

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

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 π electrons of the luteolin molecule with the d metal orbitals.