Molecular structure and vibrational spectra of quercetin and quercetin-5′-sulfonic acid

被引：20

作者：

Hanuza, J. ^{[1
]}

Godlewska, P. ^{[2
]}

Kucharska, E. ^{[2
]}

Ptak, M. ^{[1
]}

Kopacz, M. ^{[3
]}

Maczka, M. ^{[1
]}

Hermanowicz, K. ^{[1
]}

Macalik, L. ^{[1
]}

机构：

[1] Inst Low Temperatures & Struct Res, 2 Okolna Str, PL-50422 Wroclaw, Poland

[2] Wroclaw Univ Econ, Inst Chem & Food Technol, Fac Engn & Econ, Dept Bioorgan Chem, Wroclaw, Poland

[3] Rzeszow Univ Technol, Dept Inorgan & Analyt Chem, Fac Chem, Rzeszow, Poland

来源：

VIBRATIONAL SPECTROSCOPY | 2017年 / 88卷

关键词：

Quercetin and quercetin-5 '-sulfonic acid; FT-IR and FT-Raman studies; DFT calculations; Molecular structure; Hydrogen bonds; INFRARED-ABSORPTION SPECTRA; CHEMICAL-PROPERTIES; RAMAN-SPECTRA; FLAVANONES; FLAVONOIDS; CARBONYL; COMPLEX; HYDROXYFLAVONES; ANTIOXIDANTS;

D O I：

10.1016/j.vibspec.2016.11.007

中图分类号：

O65 [分析化学];

学科分类号：

070302 ; 081704 ;

摘要：

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. (C) 2016 Elsevier B.V. All rights reserved.

引用

页码：94 / 105

页数：12

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