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本文发现了键裂能的差值△DH~0(Me-X/R-X)与基团电负性的线性关系,从而建立了一个计算R-X键键裂能的简单方法:DH~0(R-X)=DH~0(CH_3-X)-(a_mx_G+c_m)式中,R为烷基;X代表CI、Br、I、OH、NH_2、SH、CH_3;X_G是作者前一工作建立的基团电负性:a_m和c_m是与烷基结构因素相关的常数.对于14个可比较的值,其平均偏差为1.30kJ/mol,最大偏差为3.01kJ/mol.同时,烷基和烷氧基自由基的标准生成热也被准确地估算,9个自由基估算的平均偏差为1.63kJ/mol,最大偏差也只有3.54kJ/mol.
In this paper, we found the linear relationship between the difference △ DH ~ 0 (Me-X / RX) and the electronegativity of the groups, and then established a simple method for calculating the cleavage energy of RX bond: DH ~ 0 = DH ~ 0 (CH_3-X) - (a_mx_G + c_m) where R is alkyl; X represents Cl, Br, I, OH, NH_2, SH, CH_3; X_G is the group Negative: a_m and c_m are constants related to the alkyl structure factor, with an average deviation of 1.30 kJ / mol and a maximum deviation of 3.01 kJ / mol for 14 comparable values. Also, the alkyl and alkoxy groups are free The standard heat of formation of the base was also accurately estimated. The average deviation of the nine free radicals was estimated to be 1.63 kJ / mol and the maximum deviation was only 3.54 kJ / mol.