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将42个二取代苯甲酸苯酯化合物的羰基化学位移为研究模型,从取代基X电子效应、取代基Y的电子效应以及取代基之间的相互作用3个影响因素考虑,定量研究模型化合物中羰基化学位移的取代基效应变化规律,提出了新的取代基相互作用项△σ_m~2,得到一个四参数的回归方程,其回归系数为0.9981,标准偏差仅为0.057。结果表明,不同苯环上取代基作用规律一致;苯环上的取代基为吸电子基团时,导致羰基化学位移减小;反之,则化学位移增加,该回归方程能很好的预测取代苯甲酸苯酯化合物中羰基的化学位移。
The carbonyl chemical shifts of 42 di-substituted phenyl benzoate compounds were studied. Three influencing factors were considered: the electronic effect of substituent X, the electronic effect of substituent Y and the interaction between the substituents A new four-parameter regression equation was proposed with a new substituent interaction △ σ_m ~ 2, with a regression coefficient of 0.9981 and a standard deviation of only 0.057. The results showed that the substituents on different benzene rings behaved the same. When the substituent on the benzene ring was an electron-withdrawing group, the carbonyl chemical shift decreased. On the contrary, the chemical shift increased. The regression equation could predict the substituted benzene Chemical shifts of carbonyl groups in phenyl formate compounds.