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Berna Çatıkkaş, Ebru Aktan and Zeynel Seferoǧlu DFT, FT-Raman, FTIR, NMR, and UV–Vis studies of a hetarylazo indole dye International Journal of Quantum Chemistry 113

Article first published online: 6 MAR 2012 | DOI: 10.1002/qua.24043

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Azo compounds, characterized by two phenyl or hetaryl rings separated by an azo bond, have found popular application as dyes. Density functional theory, combined with NMR and optical spectroscopies, can be used to predict the structural, electronic, and vibrational properties of this class of molecules.

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