Radical-scavenging activity characterization of a series of synthetic 3-phenylcoumarins

被引：1

作者：

Karadjova, Veronika ^{[2
]}

Vakarelska-Popovska, Maria ^{[1
]}

Velkov, Zhivko ^{[1
]}

机构：

[1] South West Univ NeofitRilski, Dept Chem, Blagoevgrad, Bulgaria

[2] Univ Chem Technol & Met, 8 Kliment Ohridski Str, Sofia 1756, Bulgaria

来源：

COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2021年 / 1202卷

关键词：

3-phenylcoumarins; Radical-scavenging activity; DFT-calculations; Mechanisms of O-H bond dissociations; ANTIOXIDANT ACTIVITY; ELECTRON; ENTHALPIES; PROTON;

D O I：

10.1016/j.comptc.2021.113300

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A series of synthetic hydroxyl derivatives of 3-phenylcoumarin with already assessed radical-scavenging activity were modeled and treated with quantum-chemistry methods in order to get insight into the structural and energy changes occurring during dissociation of O-H bonds by different mechanisms. The enthalpy changes of each step were calculated and the role of the OH-group positions in the molecules, as well as the influence of the second hydroxyl group on the reactivity were evaluated. The geometry of each intermediate structure was optimized using B3LYP/DFT functional and the standard 6-311++G(d,p) orbital basis set. Solvent effects were accounted for using the SCRF method, via the polarized continuum method.

引用

页数：6

共 24 条

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