醌类抗氧化剂活性的一个理论标度

Theoretical Scale of the Activities of Quinone Antioxidants

以丙烯酸、丁烯酸、辛烯酸和辛二烯酸模拟油脂中不饱和脂肪酸 (RH)底物 ,对一组典型醌类和VE 类抗氧化剂 (AH)的抗氧化作用进行了AM 1水平的系列量子化学模拟与计算 ,并提出两个标度抗氧化剂相对活性的量子化学指标 :复合自由基稳定化能CRSE和自由基稳定化能RSE .CRSE和RSE同诱导期和速率常数测定结果的相对趋势吻合 。

WT5BZ]Using propenoic acid, 2_butenoic acid, 4_octenoic acid and 3,6_octadienoic acid as the substrates of unsaturated fatty acid (RH), the antioxidation mechanisms of a group of quinone and V E antioxidants (AH) are studied. Both quantum_chemistry indexs of complex radical stabilization energy CRSE and radical stabilization energy RSE, which are used to scale the relative activity of antioxidant, are recommended by the calculations of molecular mechanics and quantum chemistry. The results of CRSE and RSE coincided with the relative tendencies of the induction periods and rate coefficients determined experimentally on the antioxidants. Thus the reactions of these antioxidants follow their antioxidation mechanisms.