Chem. J. Chinese Universities ›› 1996, Vol. 17 ›› Issue (5): 769.

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Correlation of Coupling Constants JCH and Bond Angles in Ringed Organic Molecules

ZHAO Cun-Yuan1, XIAO Tai1, XU Xian-Fang1, YOU Xiao-Zeng2   

  1. 1. Department of Chemistry, Northwest Normal University, Lanzhou 730070;
    2. Coordination Institute of Nanjing University
  • Received:1995-04-20 Online:1996-05-24 Published:1996-05-24

Abstract: The linear relationship between one bond carbon-hydrogen spin-spin coupling constants JCHand the sum of internuclear angle distortions ∑△θ or that of real bond angle dissortion∑△βhas been found.Quadratic expressions of JCH vs.θCCC and JCH vs.s%(C—H) are obtained by fitting polynomials to experimental coupling constants JCH andθCCC or s%(C—H) bonds for the type R2CH2.All the proposed formulae give JCHvalues with less than 2.0 Hz average deviations from experimental values.

Key words: Coupling constants of 13C—H, Ringed organic molecules, Bond angle distortions

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