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定义了烷烃分子中碳原子的离子性指数 (INI) ,用离子性指数 (INI)、极化效应指数 (PEI)及NiH(i=α,β ,γ)结构信息参数研究了烷烃的13 CNMR化学位移模型 .结果表明 ,烷烃13 CNMR化学位移 (CS)可用下式来定量描述 :CS =194 .6 15 6 - 37.7394 (INI) +98.6 5 0 5 (ΣPEI) +2 7.16 30 (INI/ΣPEI) - 6 5 2 .910 6 (ΣPEI/INI) +0 .7735NαH+2 .2 4 6 8NβH- 0 .174 2NγH用上式估算了 30 4个碳原子的化学位移 ,平均绝对误差仅为 0 .77δ,标准差 0 .986 0δ ,预测值与实验值非常吻合
The ionic index (INI) of carbon atoms in alkane molecules was defined. The 13 CNMR of alkanes was studied by the structural information parameters of ionic index (INI), polarization index (PEI) and NiH Chemical shift model. The results show that the 13 C NMR chemical shift (CS) of alkanes can be quantitatively described by the following formula: CS = 194 .6 15 6 - 37.7394 (INI) +98.6 5 0 5 (ΣPEI) +2 7.16 30 (INI / ΣPEI ) - 6 5 2 .910 6 (ΣPEI / INI) +0 .7735NαH +2 .2 4 6 8NβH- 0 .174 2NγH The chemical shift of 30 4 carbon atoms was estimated using the above equation with an average absolute error of only zero. 77δ, standard deviation 0 .986 0δ, the predicted value is in good agreement with the experimental value