Characterization of flavonoid 3-Methoxyquercetin performed by FT-IR and FT-Raman spectroscopies and DFT calculations

被引：23

作者：

de Toledo, T. A. ^{[1
]}

da Silva, L. E. ^{[2
]}

Botelho, T. C. ^{[3
]}

Ramos, R. J. ^{[1
]}

de Souza, P. T., Jr. ^{[3
]}

Teixeira, A. M. R. ^{[5
]}

Freire, P. T. C. ^{[4
]}

Bento, R. R. F. ^{[1
]}

机构：

[1] Univ Fed Mato Grosso, Inst Fis, BR-78060900 Cuiaba, MT, Brazil

[2] Univ Fed Parana, Setor Litoral, BR-83260000 Matinhos, Brazil

[3] Univ Fed Mato Grosso, Dept Quim, BR-78060900 Cuiaba, MT, Brazil

[4] Univ Fed Ceara, Dept Fis, BR-60455760 Fortaleza, CE, Brazil

[5] Univ Reg Cariri, Dept Fis, BR-63010970 Crato, CE, Brazil

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2012年 / 1029卷

关键词：

3-Methoxyquercetin; Flavonoids; Vibrational spectra; DFT calculations; DENSITY-FUNCTIONAL THEORY; VIBRATIONAL-SPECTRA; QUERCETIN; INHIBITORS; POTENT; ANTIOXIDANTS; PRODUCTS; AGENTS; CELLS;

D O I：

10.1016/j.molstruc.2012.06.058

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

In the present study, the natural product 3-Methoxyquercetin, a flavonoid with potential antiviral activity, was characterized through infrared and Raman spectroscopies combined with Density Functional Theory calculation. The flavonoid was extracted from Strychnos pseudoquina St. Hil (Loganiaceae) by chromatographic techniques. The optimized molecular structure and calculated vibrational spectra were performed by B3LYP/6-31G (d,p) basis set. The optimized structure was compared with X-ray diffraction data of other flavonoids compounds, and the theoretical data are in good agreement with experimental ones. Fourier transform-Raman and -infrared spectra, as well as the assignment of the normal modes are also presented. (C) 2012 Elsevier B.V. All rights reserved.

引用

页码：22 / 27

页数：6

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