【摘要】 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。更多还原

【Abstract】 The substituent effects on ¹³C NMR.chemical shifts of carbonyl group（δ_C（C=0）） for a diverse set of the substituted phenyl benzoates were deeply investigated,and a quad-parameter correlation equation with correlation coefficient 0.9981 and standard error 0.057 was obtained for 42 samples.The electron-withdrawing groups（EWGs） on the benzoyl ring and the phenyl ring decreased the δ_c values;While electron-donating groups（EDGs） on the benzoyl ring and the phenyl ring increased the δ_c values.A new substituent specific cross-interaction △σ_m²was recommended to scale the interaction between substituents for the titled compounds.The obtained correlation equation can be used to predict the δ_c（C=O） values of corresponding compounds.更多还原