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采用密度泛函理论(DFT)方法,研究了杨梅酮的分子结构、电子结构和羟基离解焓,并探讨了杨梅酮与CH3OO·自由基发生反应的抗氧化机理.在M06-2X/6-31++G(d,p)的计算水平下,得到了杨梅酮脱氢后各种自由基的相对能量、羟基离解焓、氢原子提取的活化能垒和速率常数.计算结果表明杨梅酮的4-OH位置具有最高的抗氧化活性.杨梅酮4-OH位置的高活性,主要是由于4位上脱氢后生成的羰基与相邻的羟基之间形成了稳定的氢键.分子中的原子(AIM)理论分析表明,这种氢键相互作用能够稳定氢提取过程中产生的自由基.对杨梅酮抗氧化性机理的理论研究,可为今后设计合成新型的具有更强活性的抗氧化物提供坚实的理论基础.
The molecular structure, electronic structure and enthalpy of hydroxyl dissociation of myricetone were studied by density functional theory (DFT), and the antioxidant mechanism of reaction between mevalonate and CH3OO · free radical was discussed. In M06-2X / 6-31 + G (d, p), the relative energies of various free radicals, the enthalpies of hydroxyl dissociation, the activation energy barrier and the rate constants of extraction of hydrogen atom were obtained.The results show that 4 -OH position of the highest activity of myricetone 4-OH position is mainly due to the dehydrogenation at the 4 position after the formation of hydrogen and adjacent hydroxyl groups formed a stable hydrogen bond atoms in the molecule (AIM) theory shows that this hydrogen bond interaction can stabilize the free radicals generated during hydrogen extraction.The theoretical study on the antioxidant mechanism of myricetone can be used to design and synthesize a new type of more active antioxidant Provide a solid theoretical foundation.