波谱学杂志 ›› 1984, Vol. 1 ›› Issue (4): 327-330.

• 研究论文 • 上一篇    下一篇

氮杂环化合物中1JCH与电荷密度的关系

王家振1, 郭金梁1, 徐广智2   

  1. 1. 清华大学化学与化学工程系;
    2. 中国科学院化学研究所
  • 收稿日期:1984-02-07 出版日期:1984-06-05 发布日期:2018-01-23

THE RELATIONSHIP BETWEEN THE NMR COUPLING CONS-TANTS AND THE ELECTRON DENSITIES FOR NITROGEN HE-TEROCYCLIC RING COMPOUNDS

Wang Jiazhen1, Guo Jinliang1, Xu Guangzhi2   

  1. 1. Department of Chemistry and Chemical Engineering, Qinghua University;
    2. Chemical Institute, academy of seinces China, Beijing
  • Received:1984-02-07 Online:1984-06-05 Published:2018-01-23

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摘要： 本文用EHMO程序计算了氮杂环化合物中N-CH2-R基团上C和H原子的S电子密度SC(o)和SH(o),对于吡啶盐系列SC(o)SH(o)等于1.172±0.006,对于咔唑系列SC(o)SH(o)等于1.162±0.015。实验指出,这两个系列化合物的NMR耦合常数1JCH分别为144±2Hzo和135±2Hz对比计算结果和实验数据可以很好地解释1JCH不随取代基的改变而变化。

Abstract: In this paper the S-electron densities of C and H atoms of N -CH2-Rradicals in the nitrogen heterocyclic ring compounds have been calculated with EHMO program. The SC·SH is equal to 1.172 +0.006 for the series of pyridine salts and 1.162+0.015 for the series of carbazole. Experiments showed that the NMR coupling constants 1JCH are 144 +2Hz and 135 +2Hz respectively for the two series. Comparing the calculated rezults with the experimental data it can be explained that the 1JCH are not varied with exchanging of substituted radicals.

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