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

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• 作者：Xiaopeng Xuan^a ; ^b ; ^{xpxuan@henannu.edu.cn" rel="nofollow} ; ^{xuanxiaopeng@126.com" rel="nofollow} ; Xinsheng Wang^c ; Na Wang^b
• 关键词：1 ; 4-Dihydroxyanthraquinone ; Vibrational analysis ; DFT calculations ; FT-IR ; FT– ; Raman
• 刊名：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
• 出版年：2011
• 出版时间：September 2011
• 年：2011
• 卷：79
• 期：5
• 页码：1091-1098
• 全文大小：499 K

文摘

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 C_2v 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.