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有机化学
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有机化学 ›› 2002, Vol. 22 ›› Issue (1): 46-51. 上一篇    下一篇

研究论文

离子性指数、极化效应指数烷烃^13C NMR化学位移的 关系研究

聂长明;李忠海;文松年   

  1. 南华大学化学化工系;中南林学院.株州(412006)
  • 发布日期:2002-01-25

Relationship between ^13C NMR chemical shifts of alkanes and ionicity index and polarizability effect index

Nie Changming;Li Zhonghai;Wen Songnian   

  1. Ctr-South Forestry Coll.Zhuzhou(412006)
  • Published:2002-01-25

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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N^i~H(i=αβΥ)结构信息参数研究了烷烃的^13CNMR化学位移模型，结果表明，烷烃^13CNMR化学位移(CS)可用下式来定量描述：CS=194.6156-37.7394(INI)+98.6505(ΣPEI)+27.1630(INI/ΣPEI)-652.9106(ΣPEI/INI)+0.7735N^α~H+2.2468N^β~H-0.1742N^γ~H。用上式估算了304个碳原子的化学位移，平均绝对误差仅为0.77δ，标准差0.9860δ，预测值与实验值非常吻合。

关键词: 离子性指数, 极化效应, 烷烃, 定量公式, 碳13核磁共振, 化学位移

The atomic ionicity index in a molecule has been defined and the model of ^13C NMR chemical shifts of alkanes has been studied with the atomic ionicity index (INI), polarizability effect index (PEI) and the structural information parameters N^i~H(i=αβΥ). The results indicate that the ^13C NMR chemical shifts of alkanes can be described as follows: CS= 194.6156-37.7394(INI)+98.6505(ΣPEI)+27. 1630(INI/ΣPEI)- 652.9106(ΣPEI/INI)+0.7735N^ α~H+2.2468N^β~H- 0. 1742N^γ~H. The chemical shifts of 304 carbon atoms are predicted with the standard error being only 0.9860δ and the average absolute error 0.77 δ. The calculated values are well consistent with the observed ones.

Key words: POLARIZATION EFFECT, ALKANE, QUANTITATIVE EQUATION, CARBON-13 NMR SPECTROMETRY, CHEMICAL SHIFT

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