Chinese Journal of Magnetic Resonance ›› 1997, Vol. 14 ›› Issue (2): 179-184.

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CORRELATION OF CHEMICAL SHIFTS OF SATURATED 13C AND PROTONS ON SATURATED CARBON WITH SUBSTITUENTS

Li Linsheng   

  1. Institute of Applied Chemistry, Northwest Institute of Light Industry, Xianyang 712081
  • Received:1996-08-12 Revised:1996-10-09 Published:1997-04-05 Online:2018-01-22

Abstract: A simple relation is presented to calculate group electronegativity (XG), viz., XG=(2.6△αH-n)/5+2.6. △αH is the group deshielding parameter in 1H NMR, proposed by author. n is the principal quantum number of center atom in the group. The relation of XG with chemical shift parameter in 13C NMR is also drawn as XG=(△αC+5n)/40+2. The resulting values of electronegativities for some 46 groups/atoms are similar to those obtained in previous papers, but calculated values from deshielding parameters of aromatic ring and anisotropic groups do not stand for their inductive effect. As a result,the principal quantum number of outer layer electrons in molecular orbital, maybe the deformation of MO, is a factor to influence the chemical shift.

Key words: NMR, Chemical shift, Deshielding paramter, Group dectronegativity, 1H NMR, 13C NMR