Theoretical study of molecular structure and vibrational spectra of 1,4-dihydroxyanthraquinone

Molecular structure and vibrational spectra of 1,4-dihydroxyanthraquinone (1,4-DAQ) are studied theoretically and experimentally. FT-infrared and Raman spectra of 1,4-DAQ are recorded in solid phase in regions of 4000–400 and 3500–100 cm−1, respectively. The geometry of 1,4-DAQ is optimized by B3LYP and B3PW91 methods, and the most stable structure with C2v point group is found. The harmonic vibration frequencies, infrared intensities, and the Raman scattering activities of the compound are calculated, analyzed, and compared with experimental data. Our calculated frequencies agree well with the experimental results.

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► FT-IR and Raman spectra are reported for 1,4-dihydroxyanthraquinone.
► 1,4-Dihydroxyanthraquinone in gas phase has a stable structure with C2V symmetry.
► The spectroscopic data of 1,4-dihydroxyanthraquinone are assigned and compared with the results calculated at B3LYP/6-311++G(d,p) level.