Vibrational and electronic spectroscopy of diaminoanthraquinones as microenvironment probes / Espectroscopia vibracional e eletrônica de Diaminoantraquinonas como sondas de microambientes

AUTOR(ES)
DATA DE PUBLICAÇÃO

2007

RESUMO

In the present work, the ionochromic and solvatochromic behavior of several diaminoantraquinones were investigated by means of optical and vibrational spectroscopies, alongside computational simulation. The UV-Vis spectra of 1,2- diaminoantraquinone (1,2-DAAQ) were analyzed using empirical solvatochromic scales, like the Kamlet-Taft. Such analysis enabled an accurate description of its solvatochromic behavior that was instrumental to understand its interaction with anions and metallic surfaces. Computational simulation provided the structures of 1,2-DAAQ solutions in three different solvents, and the analyses of the radial distribution functions revealed a microscopic view of its interactions with the solvents. The obtained structures were the departing points for the calculation of the electronic spectrum, then compared with the experimental one. The results suggest that the structure of 1,2-DAAQ is substantially affected by the solvent in the excited state. Infrared spectroscopy clearly indicates that the interaction of the 1,2-DAAQ and fluoride involves a hydrogen bonding of moderate strength. Raman spectroscopy and quantum chemical calculations provided the means for the vibrational assignment that was instrumental to understand the orientation of the molecule in its interaction with silver surface.

ASSUNTO(S)

espectroscopia vibracional diaminoanthraquinone espectroscopia eletrônica interações intermoleculares diaminoantraquinonas ionocromismo ionochromism solvatochromism vibrational spectroscopy intermolecular interaction solvatocromismo electronic spectroscopy

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