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UV-vis spectra of azobenzene containing carboxyl group were investigated by using density functional theory calculations. The calculation results show that substitutions of carboxyl groups have no obvious effect on the… Click to show full abstract
UV-vis spectra of azobenzene containing carboxyl group were investigated by using density functional theory calculations. The calculation results show that substitutions of carboxyl groups have no obvious effect on the coplanarity of azobenzene. Compared with azobenzene, the wavelength of maximum absorption of P-COOH-trans has obvious red shift and the wavelength of maximum absorption of M-COOH-trans has blue shift in UV-vis spectra. In addition, P-COOH and M-COOH were synthesized, and their structures were determined by Fourier transform infrared(FT-IR),and their UV-vis spectra. The calculation results are in good agreement with the experimental data.
Journal Title: Journal of Molecular Modeling
Year Published: 2021
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