Chinese Journal of Magnetic Resonance ›› 1984, Vol. 1 ›› Issue (4): 327-330.
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Wang Jiazhen1, Guo Jinliang1, Xu Guangzhi2
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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.
Wang Jiazhen, Guo Jinliang, Xu Guangzhi. THE RELATIONSHIP BETWEEN THE NMR COUPLING CONS-TANTS AND THE ELECTRON DENSITIES FOR NITROGEN HE-TEROCYCLIC RING COMPOUNDS[J]. Chinese Journal of Magnetic Resonance, 1984, 1(4): 327-330.
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http://magres.apm.ac.cn/EN/Y1984/V1/I4/327