Derivatives of parent molecules possess similar structural activity which makes them to be the topic of equal interest. In the present work, a naturally occurring acid eugenol and its co derivatives allyl-2-methoxy-4-nitrophenol and 5-Allyl-3-nitrobenzene-1,2-diol are theoretically investigated for their antioxidant role using density functional theory (DFT). Becke’s exchange correlation functional B3LYP and Minnesota functional M062X along with the basis set 6-311++G(d,p) are used to investigate the structural property through geometry optimization, frontier molecular orbital analysis, electrostatic potential analysis, and molecular descriptive parameters. Electron donating capability of the molecules is analyzed using frontier molecular orbital analysis and molecular descriptors. Molecular surface potential analysis facilitated to locate highest and lowest potential regions in these molecules. Hydrogen atom abstraction property (radical scavenging property) of the molecules is studied with the help of hydrogen atom transfer mechanism.

中文翻译：

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聚丙酮类化合物及其衍生物抗氧化性能的理论评价

母体分子的衍生物具有相似的结构活性，这使它们成为同样感兴趣的话题。在目前的工作中，使用密度泛函理论 (DFT) 从理论上研究了天然存在的酸性丁香酚及其共衍生物烯丙基-2-甲氧基-4-硝基苯酚和 5-烯丙基-3-硝基苯-1,2-二醇的抗氧化作用。 ）。Becke 的交换相关泛函 B3LYP 和明尼苏达泛函 M062X 以及基组 6-311++G(d,p) 用于通过几何优化、前沿分子轨道分析、静电势分析和分子描述参数研究结构特性。使用前沿分子轨道分析和分子描述符分析分子的给电子能力。分子表面电位分析有助于定位这些分子中的最高和最低电位区域。借助氢原子转移机制研究了分子的氢原子提取特性（自由基清除特性）。