title: Theoretical study of molecular structure and vibrational spectra of 1,4-dihydroxyanthraquinone.
abstract: 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.
authors.affiliation: Key Laboratory of Green Chemistry of China, School of Chemistry and Environmental Science, Henan Normal University, Xinxiang 453007, China. xpxuan@henannu.edu.cn
authors.forename: Xiaopeng
authors.initials: X
authors.lastname: Xuan
authors.forename: Xinsheng
authors.initials: X
authors.lastname: Wang
authors.forename: Na
authors.initials: N
authors.lastname: Wang
mesh_terms: D000880:Anthraquinones; D008956:Models, Chemical; D008962:Models, Theoretical; D015394:Molecular Structure; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D014732:Vibration
chemical_list: D000880:Anthraquinones; C034890:1,4-dihydroxyanthraquinone