Synthesis and Analysis of Some Azo Dyes Obtained from Benzothiazole by Density Functional Theory

Abstract

In this study, two different azo dyes were synthesized from the reaction of 2-amino benzothiazole derivative amine and heterocyclic coupling compounds. The structures of the synthesized compounds were characterized such as by 1H-NMR and FT-IR spectroscopic methods. Four different possible tautomer structures are contemplated for each of the compounds. Considering the spectroscopic results analysis, the molecular structure of each tautomer was evaluated. UV-Vis. absorption properties of the obtained azo dyestuff compounds were studied using six different solvents. On the other hand, the electronic data of the spectroscopic and absorption properties of the tautomeric structures of the final products were examined theoretically at the B3LYP/6-311++G(2d,2p) theory level with the DFT approach. The experimental and theoretical results obtained in the study were compared with each other and the results were discussed.