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首页> 外文期刊>Turkish journal of chemistry >Comparative density functional study of antioxidative activity of the hydroxybenzoic acids and their anions
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Comparative density functional study of antioxidative activity of the hydroxybenzoic acids and their anions

机译:羟基苯甲酸抗氧化活性及其阴离子的对比密度函数研究

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Hydroxybenzoic acids (HBAs) and their anions play an important role in the food and pharmaceutical industries because of their antioxidant activity. In this study, we examined the mechanisms of the free radical scavenging action of HBAs and their anions using density functional theory (DFT) methods. Reaction enthalpies related to the mechanisms of free radical scavenging by the investigated species were calculated by DFT methods in water, DMSO, pentylethanoate, and benzene. Hydrogen atom transfer (HAT) is a preferred reaction pathway in benzene, while sequential proton loss electron transfer (SPLET) is a predominant reaction pathway in polar solvents, water, and DMSO for all species. For anions of HBAs, HAT and SPLET mechanisms in pentylethanoate are competitive, while SPLET is the most probable pathway in the case of HBAs.
机译:羟基苯甲酸(HBA)及其阴离子因其抗氧化活性在食品和制药工业中发挥着重要作用。在这项研究中,我们使用密度泛函理论(DFT)方法研究了HBA及其阴离子清除自由基的机制。在水、二甲基亚砜、戊酸戊酯和苯中,用密度泛函方法计算了与所研究物种清除自由基机制有关的反应焓。氢原子转移(HAT)是苯中的首选反应途径,而顺序质子损失电子转移(SPLET)是所有物种在极性溶剂、水和DMSO中的主要反应途径。对于HBA的阴离子,戊酸盐中的HAT和SPLET机制是竞争性的,而SPLET是HBA中最可能的途径。

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