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提出了一个用于估计自由原子或自由基X从分子HY上的夺氢反应活化能的三参数经验公式(?)式中F_X和F_Y分别是原子或自由基X和Y的经验参数,q是反应热。考察过约600个各种类型的反应,平均误差1.3千卡/克分子,其中80.2%的反应的计算值与实验值在2.0千卡/克分子内符合。讨论了F_XF_Y的物理实质、(?)公式中参数A与α变化原因、极性效应,Hammett-Taft型方程,以及烃类气相氧化的链引发反应等。
A three-parameter empirical formula (?) Is proposed for estimating the activation energy of hydrogen abstraction reaction of free atom or radical X from molecule HY, where F_X and F_Y are the empirical parameters of atom X and X respectively, q is Reaction heat. Over 600 different types of reactions were investigated, with an average error of 1.3 kcal / mol, of which 80.2% of the calculated values agreed with the experimental values at 2.0 kcal / mol. The physical essence of F_XF_Y, the reason of the change of parameters A and α, the polarity effect, the Hammett-Taft equation and the chain initiation reaction of hydrocarbon gas phase oxidation are discussed.