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首页> 外文期刊>Journal of the Brazilian Chemical Society >Influence of the structure on the antioxidant activity of tetradentate schiff bases and their copper(II) complexes: possible mechanisms
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Influence of the structure on the antioxidant activity of tetradentate schiff bases and their copper(II) complexes: possible mechanisms

机译：结构对四齿席夫碱及其铜（II）配合物抗氧化活性的影响：可能的机制。

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摘要

The influence of the structure on the antioxidant activity of a series of Schiff bases and their copper(II) complexes as well as possible mechanisms of antioxidant activity were investigated. Schiff bases are derived from the condensation of ethane-1,2-diamine or propane-1,2-diamine and pentane-2,4-dione and/or 1-phenylbutane-1,3-dione. The corresponding complexes were synthesized. The antioxidant activity in vitro, determined using reversed-phase thin layer chromatography assay (RP TLC) based on the reaction with 2,2'-diphenyl-1-picrylhydrazyl, was expressed as Trolox equivalent antioxidant capacity (TEAC). The influence of the structure was observed on the basis of interpretable and informative descriptors calculated by hybrid density functional theory (DFT) methods. Structural features responsible for the antioxidant activity of the investigated compounds were discussed. Copper(II) complexes showed a significantly higher antioxidant activity than their corresponding ligands. Calculated quantum-chemical descriptors gave an insight to the reaction mechanism of the scavenging/antioxidant activity of tetradentate Schiff bases and their copper(II) complexes and two different reaction mechanisms were proposed.
机译：研究了结构对一系列席夫碱及其铜（II）配合物的抗氧化活性的影响以及抗氧化活性的可能机理。 Schiff碱衍生自乙烷-1，2-二胺或丙烷-1，2-二胺与戊烷-2，4-二酮和/或1-苯基丁烷-1，3-二酮的缩合。合成了相应的配合物。基于与2,2'-二苯基-1-吡啶并肼基的反应，使用反相薄层色谱法（RP TLC）测定的体外抗氧化活性表示为Trolox当量抗氧化能力（TEAC）。在通过混合密度泛函理论（DFT）方法计算出的可解释性和信息性描述符的基础上，观察了结构的影响。讨论了负责研究的化合物的抗氧化活性的结构特征。铜（II）配合物显示出明显高于其相应配体的抗氧化活性。计算的量子化学描述符提供了对四齿席夫碱及其铜（II）配合物清除/抗氧化活性的反应机理的认识，并提出了两种不同的反应机理。

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