1, 4-Pyrone Effects on O-H Bond Dissociation Energies of Catechols in Flavonoids: A Density Functional Theory Study

被引：0
|
作者：
Hong Yu ZHANG1*
机构：
来源：
Chinese Chemical Letters | 2002年 / 06期
关键词：
Antioxidant; density functional theory; flavonoid; O-H bond dissociation energy; structure-activity relationships;
D O I：
暂无
中图分类号：
O626 [杂环化合物];
学科分类号：
摘要：
Through B3LYP/6-31G** calculations, the 1, 4-pyrone effects on O-H bond dissociation energies (BDEs) of catechols in rings A or B of flavonoids were investigated. For the catechol in ring A, although 1, 4-pyrone enlarged the conjugation system, its electron-withdrawing property increased the O-H BDE ~ 3 4.184 kJ/mol compared with that of catechol. However, for the catechol in ring B, 1, 4-pyrone was poorly conjugated with the moiety, and therefore, had little effect on the O-H BDE.
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页码：531 / 534
页数：4
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