抗氧化酚酸与自由基ABTS•+反应的一些特殊性:气相与乙醇的DFT比较研究

IF 0.5 Q4 CHEMISTRY, MULTIDISCIPLINARY

Chemistry Journal of Moldova Pub Date : 2022-06-01 DOI:10.19261/cjm.2021.919

M. Gorbachev, N. Gorinchoy, I. Balan

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引用次数: 1

摘要

通过DFT计算，揭示了自由基阳离子ABTS•+与一些食物酸(没食子酸、阿魏酸、咖啡酸、香草酸、肉桂酸、丁香酸、对香豆酸)相互作用的详细机理。结果表明，所研究的食物酸的中性分子与ABTS•+之间的相互作用不会导致电荷从这些分子转移到ABTS•+上。ABTS自由基阳离子几乎完全转化为其抗磁衍生物是由于ABTS•+的一个磺酸基与酸性阴离子相互作用，形成相应的分子间氢键。

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Some Particularities of the Reaction between Antioxidant Phenolic Acids and the Free Radical ABTS•+: a Comparative DFT Study for the Gas Phase and Ethanol

The detailed mechanism of the interaction of the radical cation ABTS•+ with a number of food acids (gallic, ferulic, caffeic, vanillic, cinnamic, syringic, p-coumaric) is revealed by means of the DFT calculations. It is shown that the interaction between the neutral molecules of the studied food acids and ABTS•+ does not lead to any charge transfer from these molecules onto ABTS•+. The almost complete conversion of the ABTS radical cation into its diamagnetic derivative occurs due to the interaction of one of the sulphonic groups of ABTS•+ with the acid anions through the formation of the corresponding intermolecular hydrogen bond.

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来源期刊

Chemistry Journal of Moldova CHEMISTRY, MULTIDISCIPLINARY-

CiteScore

0.90

自引率

20.00%

发文量

审稿时长

12 weeks

期刊介绍： "Chemistry Journal of Moldova. General, Industrial and Ecological Chemistry" seeks to publish experimental or theoretical research results of outstanding significance and timeliness in all fields of Chemistry, including Industrial and Ecological Chemistry. The main goal of this edition is strengthening the Chemical Society of Moldova, following development of research in Moldovan chemical institutions and promotion of their collaboration with international chemical community. Manuscripts are welcome from all countries.