Avaliação de Prováveis Produtos da Redução Eletroquímica do Corante Disperse Orange 37 via Modelagem Molecular

Mariane Machado de Souza; Júlia  Paiva Copola; Patrícia  Alves Carneiro; Julliane Yoneda

Authors

Mariane Machado de Souza Instituto de Ciências Exatas/ Universidade Federal Fluminense
Júlia Paiva Copola Instituto de Ciências Exatas/ Universidade Federal Fluminense
Patrícia Alves Carneiro Instituto de Ciências Exatas/ Universidade Federal Fluminense
Julliane Yoneda Instituto de CiÃªncias Exatas Universidade Federal Fluminense

Keywords:

Disperse Orange 37, Molecular Modeling, Infrared, NMR chemical shifts, Electrochemical degradation

Abstract

In this work, Molecular Modeling was applied to propose the probable products from Disperse Orange 37 dye electrochemical reduction in acidic medium. The infrared spectra and ¹H and ¹³C Nuclear Magnetic Resonance chemical shifts for the proposed products were also obtained. The toxicity and the mutagenic and carcinogenic character of the Disperse Orange 37 dye and the products proposed for its electrochemical reduction in acidic medium were predicted in silico. These parameters indicate that a possible route to reduce the degradation of this type of pollutant from industrial effluents will generate products that are more toxic.

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