Five novel compounds (Gen-NO₂, Gen-2NO₂, Gen-NH₂, Gen-2NH₂ and Gen-6NH₂) have been designed via introducing an electron-withdrawing group –NO₂ and an electron-donating group –NH₂ into the structure of genistein. The effects of –NO₂ and –NH₂ groups on the antioxidant ability of genistein were investigated via quantum chemistry method in gas and methanol phases. The crucial parameters related to three antioxidant mechanisms were calculated. Moreover, the frontier molecular orbital, natural bond orbital and global descriptive parameters were calculated to evaluate the reactivity of genistein and its derivatives. Calculated results indicate the antioxidant process of genistein and its derivatives inclines to the hydrogen atom transfer (HAT) and sequential proton loss electron transfer (SPLET) mechanisms in gas and methanol phases, respectively. Moreover, introducing –NH₂ group into genistein can improve its antioxidant activity owing to the outstanding activities of amino-substituents of genistein, which will provide valuable guidance for the synthesis of new antioxidants experimentally.

通过引入吸电子基团-NO ₂和给电子基团-NH，设计了五种新型化合物（Gen-NO ₂，Gen-2NO ₂，Gen-NH ₂，Gen-2NH ₂和Gen-6NH ₂）。₂成染料木黄酮的结构。–NO ₂和–NH _2的作用通过量子化学方法在气相和甲醇相中研究了染料木黄酮抗氧化能力的基团。计算了与三种抗氧化机理有关的关键参数。此外，计算了前沿分子轨道，天然键轨道和整体描述性参数，以评估染料木黄酮及其衍生物的反应性。计算结果表明，染料木黄酮及其衍生物的抗氧化过程分别倾向于气相和甲醇相中的氢原子转移（HAT）和顺序质子损失电子转移（SPLET）机制。此外，介绍–NH ₂ 染料木黄酮的氨基取代基具有出色的活性，因此染料木黄酮中的三基团可以提高其抗氧化活性，这将为实验合成新的抗氧化剂提供有价值的指导。