Molecular structure and vibrational spectra of quercetin and quercetin-5’-sulfonic acid
Jerzy Hanuza , Patrycja Godlewska , Edyta Kucharska , Maciej Ptak , Maria Kopacz , Mirosław Mączka , Krzysztof Hermanowicz , Lucyna Macalik
AbstractMolecular structures of quercitin and quercitin sulfonic acid have been determined by DFT quantum chemical calculations. FT-IR and FT-Raman spectra have been measured in the solid state and discussed in terms of B3LYP/6-311G(2d,2p) approach. The role of the hydrogen bonds in stabilization of their structures has been analyzed. The IR spectra were measured in the temperature range 5–300 K and the observed effects were used in the discussion of the hydrogen bond behavior.
|Journal series||Vibrational Spectroscopy, ISSN 0924-2031, (A 25 pkt)|
|Publication size in sheets||0.55|
|Keywords in English||Quercetin and quercetin-5’-sulfonic acid, FT-IR and FT-Raman studies, DFT calculations, Molecular structure, Hydrogen bonds|
|Publication indicators||= 7; : 2016 = 0.865; : 2017 = 1.363 (2) - 2017=1.775 (5)|
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