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。 A combined density functional theory method was used to calculate the OH-bond dissociation enthalpy and ionization potential of three black rice anthocyanins as a theoretical indicator to evaluate their free radical scavenging capacity. The calculated results show that there is a good linear relationship between the ionization potential of anthocyanins and the total antioxidant capacity, suggesting that the mechanism of proton transfer accompanied by electron transfer represented by the ionization potential plays an important role in the process of scavenging free radicals.