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


Molecular 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.
Author Jerzy Hanuza (EaE / IChaFT / DBCh) - [inna]
Jerzy Hanuza,,
- Department of Bioorganic Chemistry
- inna
, Patrycja Godlewska (EaE / IChaFT / DBCh)
Patrycja Godlewska,,
- Department of Bioorganic Chemistry
, Edyta Kucharska (EaE / IChaFT / DBCh)
Edyta Kucharska,,
- Department of Bioorganic Chemistry
, Maciej Ptak
Maciej Ptak,,
, Maria Kopacz
Maria Kopacz,,
, Mirosław Mączka
Mirosław Mączka,,
, Krzysztof Hermanowicz
Krzysztof Hermanowicz,,
, Lucyna Macalik
Lucyna Macalik,,
Journal seriesVibrational Spectroscopy, ISSN 0924-2031, (A 25 pkt)
Issue year2017
Publication size in sheets0.55
Keywords in EnglishQuercetin and quercetin-5’-sulfonic acid, FT-IR and FT-Raman studies, DFT calculations, Molecular structure, Hydrogen bonds
ASJC Classification1607 Spectroscopy
Languageen angielski
Molecular structure and vibrational spectra of quercetin_2017.pdf 3,02 MB
Score (nominal)25
ScoreMinisterial score = 25.0, 02-07-2019, ArticleFromJournal
Publication indicators Scopus SNIP (Source Normalised Impact per Paper): 2016 = 0.865; WoS Impact Factor: 2017 = 1.363 (2) - 2017=1.775 (5)
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