Please use this identifier to cite or link to this item:
http://hdl.handle.net/10174/5834
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| Title: | Theoretical study on the influence of iron mordant in the optical properties of natural dyes |
| Authors: | Carreira, M.
Manhita, A
T da Costa, C.
Estevão Candeias, A.
Palace Carvalho, A.
Prates Ramalho, J. P. |
| Keywords: | corantes naturais
calculos teóricos |
| Issue Date: | 2008 |
| 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. |
| URI: | http://hdl.handle.net/10174/5834 |
| Type: | article |
| Appears in Collections: | CQE - Publicações - Artigos em Revistas Internacionais Com Arbitragem Científica
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CQE - Centro de Química de Évora /
CQE - Publicações - Artigos em Revistas Internacionais Com Arbitragem Científica /
