%0 Journal Article %1 WOS:000390731800028 %A Marques, A N L %A Filho, J Mendes %A Freire, P T C %A Santos, H S %A Albuquerque, M R J R %A Bandeira, P N %A Leite, R V %A Braz-Filho, R %A Gusmao, G O M %A Nogueira, C E S %A Teixeira, A M R %C PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS %D 2017 %I ELSEVIER SCIENCE BV %J JOURNAL OF MOLECULAR STRUCTURE %K A} Derriobtusone Infrared; Vibrational scattering; spectra; {Raman %P 231-237 %R 10.1016/j.molstruc.2016.10.041 %T Vibrational spectroscopy and DFT calculations of flavonoid derriobtusone A %V 1130 %X Flavonoids are secondary metabolites of plants which perform various functions. One subclass of flavonoid is auronol that can present immunostimulating activity. In this work Fourier-Transform Infrared with Attenuated Total Reflectance (FTIR-ATR) and Fourier-Transform Raman (FT-Raman) spectra of an auronol, derriobtusone A (C18H12O4), were obtained at room temperature. Theoretical calculations using Density Functional Theory (DFT) were performed in order to assign the normal modes and to interpret the spectra of the derriobtusone A molecule. The FTIR-ATR and FT-Raman spectra of the crystal, were recorded at room temperature in the regions 600 cm(-1) to 4000 cm(-1) and 40 cm(-1) to 4000 cm(-1), respectively. The normal modes of vibrations were obtained using Density Functional Theory with B3LYP functional and 6-31G+ (d,p) basis set. The calculated frequencies are in good agreement with those obtained experimentally. Detailed assignments of the normal modes present in both the Fourier-Transform infrared and the Fourier-Transform Raman spectra of the crystal are given. (C) 2016 Elsevier B.V. All rights reserved.

@article{WOS:000390731800028, abstract = {Flavonoids are secondary metabolites of plants which perform various functions. One subclass of flavonoid is auronol that can present immunostimulating activity. In this work Fourier-Transform Infrared with Attenuated Total Reflectance (FTIR-ATR) and Fourier-Transform Raman (FT-Raman) spectra of an auronol, derriobtusone A (C18H12O4), were obtained at room temperature. Theoretical calculations using Density Functional Theory (DFT) were performed in order to assign the normal modes and to interpret the spectra of the derriobtusone A molecule. The FTIR-ATR and FT-Raman spectra of the crystal, were recorded at room temperature in the regions 600 cm(-1) to 4000 cm(-1) and 40 cm(-1) to 4000 cm(-1), respectively. The normal modes of vibrations were obtained using Density Functional Theory with B3LYP functional and 6-31G+ (d,p) basis set. The calculated frequencies are in good agreement with those obtained experimentally. Detailed assignments of the normal modes present in both the Fourier-Transform infrared and the Fourier-Transform Raman spectra of the crystal are given. (C) 2016 Elsevier B.V. All rights reserved.}, added-at = {2022-05-23T20:00:14.000+0200}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, author = {Marques, A N L and Filho, J Mendes and Freire, P T C and Santos, H S and Albuquerque, M R J R and Bandeira, P N and Leite, R V and Braz-Filho, R and Gusmao, G O M and Nogueira, C E S and Teixeira, A M R}, biburl = {https://www.bibsonomy.org/bibtex/2dddb4d2bad798ac37df96334edadfd20/ppgfis_ufc_br}, doi = {10.1016/j.molstruc.2016.10.041}, interhash = {2c2dda06921ff6a0dbbf7e60a134b368}, intrahash = {dddb4d2bad798ac37df96334edadfd20}, issn = {0022-2860}, journal = {JOURNAL OF MOLECULAR STRUCTURE}, keywords = {A} Derriobtusone Infrared; Vibrational scattering; spectra; {Raman}, pages = {231-237}, publisher = {ELSEVIER SCIENCE BV}, pubstate = {published}, timestamp = {2022-05-23T20:00:14.000+0200}, title = {Vibrational spectroscopy and DFT calculations of flavonoid derriobtusone A}, tppubtype = {article}, volume = 1130, year = 2017 }