Chinese Journal of Magnetic Resonance ›› 1984, Vol. 1 ›› Issue (4): 327-330.

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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 Published:1984-06-05 Online:2018-01-23

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.