【摘要】 用半径验方法AM1,对12种维生素E类化合物及2种单酚与羟基自由基反应的活化能、氧氢键离解能D进行了计算。发现Ea、D越低,其抗氧化活性愈高;Ea、D与化合物分子中芳环上烷基取代基的数目、种类及位置有关;14个化合物的反应活化能均小于56kJ·mol-1;从反应物到过渡态氧原子上的净电荷减少。更多还原

【Abstract】 The semi-empirical method AM1 was applied to the calculation of the activation energy(E_a)of chain reactions in which the hydroxyl(HO)reacts with 14 phenols(12 vitamin E compounds and 2 mono-phenols)and the dissociation energies(D(OH))of these compounds.It was found that there was a good correlation between E_a and D(OH).Using E_a to elucidate the structure-activity relationship of these compounds gives a good agreement with the experimental results.更多还原