苯酚类似物和苯胺形成OH•自由基加合物的热力学研究

IF 0.9 Q4 CHEMISTRY, MULTIDISCIPLINARY Acta Chimica Slovaca Pub Date : 2022-01-01 DOI:10.2478/acs-2022-0002
Dagmar Štellerová, Vladimír Lukes
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引用次数: 0

摘要

摘要本文对苯胺、苯酚、苯乙醇和苯乙醇和相应的羟基加合物在烃环上的可能位置进行了理论研究。用M06-2X / 6-311 +G**方法计算了与自由基清除有关的键解离焓。计算数据与现有实验数据进行了比较。所提分子通过X-OH官能团和m-OH官能团较好地与OH•均解键。预测苯二烯醇的抗氧化活性最高。此外,非共价范德华结构的形成已被证明在自由基清除中很重要。
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On the energetics of radical adduct formation of OH• with phenol analogs and aniline
Abstract Theoretical studies on aniline, phenol, benzenethiol, benzeneselenol, and their corresponding adducts with hydroxyl radical in possible positions on a hydrocarbon ring are presented. Bond dissociation enthalpies, related to radical scavenging of primary antioxidants, were calculated using the M06–2X/6–311+G** method. Calculated data were compared with available experimental data. Preferable homolytic bond dissociation of the presented molecules with OH• through functional groups X—OH followed by the m–OH ones has been confirmed. The highest antioxidant activity among the investigated positions is predicted for benzeneselenol. Also, the formation of non-covalent van der Waals structures has been shown as important in radical scavenging.
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来源期刊
Acta Chimica Slovaca
Acta Chimica Slovaca CHEMISTRY, MULTIDISCIPLINARY-
自引率
12.50%
发文量
11
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