没食子酸电子传递机理的研究

2015 IEEE 15th International Conference on Bioinformatics and Bioengineering (BIBE) Pub Date : 2015-11-02 DOI:10.1109/BIBE.2015.7367649

Jelena R. Dorovic, D. Milenkovic, Z. Marković

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引用次数: 1

摘要

利用电子转移机制(ET)研究了没食子酸在水和戊乙醇酸溶液中的自由基清除作用。采用密度泛函理论(DFT)和马库斯理论进行检验。选择了3种特殊的自由基，分析了顺序质子损失电子转移(SPLET)第二步的机理途径。根据热化学和动力学数据，推测没食子酸的哪个羟基更适合通过上述抗氧化机理进行反应。所得结果与我们以前的报告一致。

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Study of electron transfer mechanism of gallic acid

Free radical scavenging of gallic acid was studied through electron transfer mechanism (ET) in water and pentylethanoate solutions. Examination was performed using density functional theory (DFT) and Marcus theory. Three particular free radicals were selected for analysis of mechanistic pathway of the second step of sequential proton loss electron transfer (SPLET). Based on the thermochemical and kinetic data, it is presumed which hydroxyl group of gallic acid is more suitable for reaction through mentioned antioxidant mechanism. Obtained results are in line with our previous reports.

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2015 IEEE 15th International Conference on Bioinformatics and Bioengineering (BIBE)

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