Synthesis, characterization, and DFT studies of a novel azo dye derived from racemic or optically active binaphthol |
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Authors: | Abbas Teimouri Mohammad Emami |
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Affiliation: | a Payame Noor University (PNU), Isfahan, PO Box 81395-671, Iran b Department of Chemistry, Yasouj University, Yasouj, Iran c Department of Chemistry, Shahid Beheshti University, Tehran, Iran |
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Abstract: | We present a new azo reactive dye from racemic or optically active BINOL. This dye was characterized by UV-vis, FTIR, mass, 1H NMR, and 13C NMR spectroscopic techniques and elemental analysis. The structure and spectrometry of this azo dye have been investigated theoretically by performing HF and DFT levels of theory using the standard 6-31G∗ basis set. The optimized geometries and calculated vibrational frequencies are evaluated via comparison with experimental values. The vibrational spectral data obtained from solid phase FTIR spectra are assigned based on the results of the theoretical calculations. The theoretical electronic absorption spectra have been calculated using CIS, TD-DFT, and ZINDO methods. In addition, a good agreement between calculated and experimental NMR data is observed. |
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Keywords: | Diazotization Diazocoupling Binaphthol DFT Ab initio |
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