含环有机分子^（13）C—H耦合常数与键角的关系

Correlation of Coupling Constants J_(CH) and Bond Angles in Ringed Organic Molecules

研究了环状烃^（１３）—Ｈ耦合常数Ｊ＿（ＣＨ）与键角扭曲和∑＿（△θ）、实际键角扭曲和∑＿（△β）、Ｒ＿２ＣＨ＿２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）、θ＿（ＣＣＣ）或ｓ％（Ｃ—Ｈ）等结构参数预测^（１３）Ｃ—Ｈ耦合常数的一种新的方法，平均偏差小于２．０Ｈｚ。

The linear relationship between one bond carbon-hydrogen spin-spin coupling constants J_(CH)and the sum of internuclear angle distortions ∑△θ or that of real bond angle dissortion∑△βhas been found.Quadratic expressions of J_(CH) vs.θ_(CCC)and J_(CH) vs.s%(C-H) are obtained by fitting polynomials to experimental coupling constants J_(CH) andθ_(CCC)or s%(C-H) bonds for the type R_2CH_2.All the proposed formulae give J_(CH)values with less than 2.0 Hz average deviations from experimental values.