【摘要】 通过对 6 2个羰基化合物中羰基 13 C NMR谱化学位移与其部分结构参数关系研究 ,发现羰基13 C NMR谱化学位移与烷基极化效应指数 (PEI)、部分电荷 (qx)的关系可用下式表示 :δ =a +b∑PEI+c∑qx该式能比现有文献方法较好地表达羰基13 C NMR谱化学位移值随结构变化的规律 ,从而对解析13 CNMR谱及预测羰基13 C NMR谱的化学位移值提供了理论依据更多还原

【Abstract】 Through the study on the relation between the structure parameters of carbonyl compound and the 13C NMR chemical shift, it was found that the function of the radical partial charge q x and the polarizability effect index(PEI) of alkyl group for the 13C chemical shift of carbonyl compound can be expressed as:δ=a+b∑PEI+c∑q xHere, the a、b and c are empirical constants. The results of regression analysis showed that the above equation is a good expression for the 13C chemical shift of varying carbonyl compound.更多还原