机构地区: 华南师范大学生命科学学院
出 处: 《天然产物研究与开发》 2005年第6期688-690,共3页
摘 要: 用一种组合的密度泛函理论方法计算了三种黑米花色苷的OH键解离焓和电离势,以此作为理论指标评价其自由基清除能力。计算结果发现花色苷的电离势和总抗氧化能力存在良好的线性关系,提示电离势表征的质子转移伴随电子转移的反应机制在清除自由基的过程中发挥着重要作用。 To investigate the difference in the radical-scavenging-activity of three anthocyanins, i. e. Cyaniding-3-glucoside, Cyaniding-3,5-diglueoside and Pelargonidin-3,5-diglucoside, the O-H bond dissociation enthalpy (BDE) and ionization potential (IP) were ealculated by a combined density functional theory (DFT) method B3LYP/6-31G(d)//AM1 .It was found that there is a high linear coeffieient between IP and total antioxidant capacities (TAC), implying that proton-coupled electron-transfer mechanism is preferred in the radical-scavenging process.
领 域: [生物学]