高等学校化学学报

高等学校化学学报 ›› 1996, Vol. 17 ›› Issue (5): 769.

• 论文 • 上一篇    下一篇

含环有机分子13C—H耦合常数与键角的关系

赵存元1, 萧泰1, 许先芳1, 游效曾2   

  1. 1. 西北师范大学化学系, 兰州 730070;
    2. 南京大学配位化学研究所
  • 收稿日期:1995-04-20 出版日期:1996-05-24 发布日期:1996-05-24
  • 通讯作者: 赵存元,男,33岁,博士研究生.
  • 作者简介:赵存元,男,33岁,博士研究生.
  • 基金资助:

    甘肃省自然科学基金

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

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摘要： 研究了环状烃13C-H耦合常数J(CH)与键角扭曲和∑(△θ)、实际键角扭曲和∑(△β)、R2CH2类环状烃的C-C-键角θ(CCC)及C-H键s成分的关系。提供了利用∑(△θ)、∑(△β)、θCCC或s%(C-H)等结构参数预测13C-H耦合常数的一种新的方法,平均偏差小于2.0Hz.

关键词: 13C&mdash, H耦合常数, 环状有机分子, 键角扭曲

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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