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本文研究了基团电负性x_G与标准生成热的差值[⊿⊿_f H°(RX/CH_3X)=⊿_fH°(RX)-⊿_fH°(CH_3X)]之间的定量线性关系,从而建立了一个计算烷基衍生物标准生成热的简单方法:⊿_fH°(RX)=⊿_fH°(CH_3X)+a_mx_G+b_m式中,R为烷基;X代表F,Cl,Br,I,OH,NH_2,SH和cH_3;x_G为基团X的电负性;a_m和b_m是与烷基结构相关的常数.计算的平均偏差为1.94kJ/mol.该法可进一步用于估算其它烷基衍生物的标准生成热.
In this paper, the quantitative linear relationship between the group electronegativity x_G and the standard heat of formation [⊿⊿_f H ° (RX / CH_3X) = ⊿_fH ° (RX) -⊿_fH ° (CH_3X)] is studied. A simple method for calculating the standard heat of formation of alkyl derivatives was established: ⊿_fH ° (RX) = ⊿_fH ° (CH_3X) + a_mx_G + b_m where R is an alkyl group; X represents F, Cl, Br, I, OH, NH_2, SH and cH_3; x_G is the electronegativity of the group X. a_m and b_m are constants related to the alkyl structure. The calculated average deviation is 1.94 kJ / mol. This method can be further used to estimate other alkyl groups The standard derivative of the heat.