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

被引：12
|
作者：
Xuan, Xiaopeng [1 ,2 ]
Wang, Xinsheng [3 ]
Wang, Na [2 ]
机构：
[1] Henan Normal Univ, Key Lab Green Chem China, Xinxiang 453007, Peoples R China
[2] Henan Normal Univ, Sch Chem & Environm Sci, Xinxiang 453007, Peoples R China
[3] Henan Inst Sci & Technol, Dept Biochem, Xinke Coll, Xinxiang 453003, Peoples R China
来源：
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 2011年 / 79卷 / 05期
关键词：
1,4-Dihydroxyanthraquinone; Vibrational analysis; DFT calculations; FT-IR; FT-Raman; DENSITY-FUNCTIONAL THEORY; AB-INITIO; RAMAN-SPECTRA; FT-RAMAN; FORCE-CONSTANTS; DIHYDROGEN BOND; NAPHTHAZARIN; ASSIGNMENTS; QUINIZARIN; IR;
D O I：
10.1016/j.saa.2011.04.024
中图分类号：
O433 [光谱学];
学科分类号：
0703 ; 070302 ;
摘要：
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. (C) 2011 Elsevier B.V. All rights reserved.
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页码：1091 / 1098
页数：8
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