%0 Journal Article %1 WOS:000312176800004 %A de Toledo, T A %A da Silva, L E %A Botelho, T C %A Ramos, R J %A de Souza Jr., P T %A Teixeira, A M R %A Freire, P T C %A Bento, R R F %C PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS %D 2012 %I ELSEVIER SCIENCE BV %J JOURNAL OF MOLECULAR STRUCTURE %K DFT Flavonoids; Vibrational calculations} spectra; {3-Methoxyquercetin; %P 22-27 %R 10.1016/j.molstruc.2012.06.058 %T Characterization of flavonoid 3-Methoxyquercetin performed by FT-IR and FT-Raman spectroscopies and DFT calculations %V 1029 %X 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.

@article{WOS:000312176800004, abstract = {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.}, added-at = {2022-05-23T20:00:14.000+0200}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, author = {de Toledo, T A and da Silva, L E and Botelho, T C and Ramos, R J and de Souza Jr., P T and Teixeira, A M R and Freire, P T C and Bento, R R F}, biburl = {https://www.bibsonomy.org/bibtex/26f6027564f70f240ef1cb7b6ca6478d9/ppgfis_ufc_br}, doi = {10.1016/j.molstruc.2012.06.058}, interhash = {9c866c5f8aa057e3357c1e37c7f3f5b3}, intrahash = {6f6027564f70f240ef1cb7b6ca6478d9}, issn = {0022-2860}, journal = {JOURNAL OF MOLECULAR STRUCTURE}, keywords = {DFT Flavonoids; Vibrational calculations} spectra; {3-Methoxyquercetin;}, pages = {22-27}, publisher = {ELSEVIER SCIENCE BV}, pubstate = {published}, timestamp = {2022-05-23T20:00:14.000+0200}, title = {Characterization of flavonoid 3-Methoxyquercetin performed by FT-IR and FT-Raman spectroscopies and DFT calculations}, tppubtype = {article}, volume = 1029, year = 2012 }