期刊
THEORETICAL CHEMISTRY ACCOUNTS
卷 111, 期 2-6, 页码 210-216出版社
SPRINGER
DOI: 10.1007/s00214-003-0544-1
关键词
antioxidants; density functional theory; bond dissociation energy; ionization potential; solvent effects
Quercetin and its radicals were investigated at the B3LYP density functional level with the aim of determining the energetic and spectroscopic parameters and the factors that influence their antioxidant activity in the gas phase and in aqueous solution. The results indicated that the antioxidant ability of quercetin is mainly due to the orthodiphenolic moiety but also to the presence of the C=C double bond of the pyrone ring. Differences in the stability order of the isomers of quercetin's radicals were found in going from vacuum to solvent. Hyperfine coupling constants were computed to help the interpretation of the intricate ESR spectrum of quercetin.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据