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首页> 外文期刊>Journal of Physical Organic Chemistry >Investigation of the substituent specific cross-interaction effects on ~(13)C NMR of the C=N bridging group in substituted benzylidene anilines
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Investigation of the substituent specific cross-interaction effects on ~(13)C NMR of the C=N bridging group in substituted benzylidene anilines

机译：取代基特定的交叉相互作用对取代的亚苄基苯胺中C = N桥基的〜（13）C NMR的影响

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摘要

The substituent effect on ~(13)C NMR of the C=N in benzylidene anilines XPhCH=NPhY was investigated, in which the substituents X and Y are in p-position or in m-position of the two aromatic rings. The substituent effects including the inductive effects of X and Y, the conjugative effects of X and Y, and the substituent specific cross-interaction effect were put into one model to quantify the ~(13)C NMR chemical shift δ_C(C=N) of the C=N in XPhCH=NPhY. A penta-parameter correlation equation with correlation coefficient 0.9975 and standard error 0.17 ppm was obtained for 80 samples of compounds. The result shows that the substituents X and Y have an opposite effect on the δ_C(C=N). The electron-withdrawing effects of X decrease the δ_C(C=N); while the electron-donating effects of X increase the δ_C(C=N). In contrast, the electron-withdrawing effects of Y increase the δ_C(C=N); while the electron-donating effects of Y decrease the δ_C(C=N). A new substituent specific cross-interaction effect parameter δσ_2 was proposed, which indicates that the most substituent specific cross-interaction effect exists in the pair of max electron-withdrawing group (EWG) and max electron-donating group (EDG) or the pair of max EDG and max EWG. Further to verify the obtained correlation equation, 15 samples of model compounds were prepared and their δC(C=N) was measured in this work. The predicted δ_C(C=N) values with the obtained equation are in good agreement with the measured ones for these prepared compounds, which confirmed the reliability of the obtained equation.
机译：研究了亚苄基苯胺XPhCH = NPhY中C = N的〜（13）C NMR取代基效应，其中取代基X和Y在两个芳环的对位或间位。将包括X和Y的感应效应，X和Y的共轭效应以及取代基特定的交叉相互作用效应在内的取代基效应纳入一个模型，以量化〜（13）C NMR化学位移δ_C（C = N） XPhCH = NPhY中C = N的整数。对于80个化合物样品，获得了具有相关系数0.9975和标准误差0.17 ppm的五参数相关方程。结果表明，取代基X和Y对δ_C（C ＝ N）具有相反的作用。 X的吸电子效应降低了δ_C（C = N）; X的给电子效应增加了δ_C（C = N）。相反，Y的吸电子效应增加了δ_C（C = N）; Y的给电子效应降低了δ_C（C = N）。提出了新的取代基特异性交联效应参数δσ_2，该参数表明最大吸电子基团（EWG）和最大供电子基团（EDG）对或两个最大吸电子基团（EDG）中存在最大的取代基特异性交联效应。最大EDG和最大EWG。为了进一步验证所获得的相关方程，准备了15种模型化合物样品，并在此工作中测量了其δC（C = N）。所得方程的δ_C（C = N）预测值与这些制备的化合物的实测值非常吻合，证实了所得方程的可靠性。

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