波谱学杂志

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平衡电负性与烷烃核磁共振碳谱位移

聂长明,文松年   

  1. 南华大学化学化工系,衡阳 421001
  • 收稿日期:2000-11-27 出版日期:2001-03-05 发布日期:2001-03-05
  • 作者简介:聂长明(1961-),男,教授.
  • 基金资助:

    湖南省教育厅资助项目(00C178).

EQUILIBRIUM ELECTRONEGATIVITY AND 13C NMR CHEMICAL SHIFTS OF ALKANES

NIE Chang-ming,WEN Song-nian   

  1. Department of Chemistry and Chemical Engineering, Nanhua Univertsity, Hengyang 421001
  • Received:2000-11-27 Online:2001-03-05 Published:2001-03-05
  • Supported by:

    湖南省教育厅资助项目(00C178).

摘要:

定义了烷烃分子中碳原子的平衡电负性(AEE),用平衡电负性和NiH(em=0, α, β, γ)和NjC(j=α, β, γ)结构信息参数研究了烷烃的13C NMR化学位移模型.结果表明,烷烃13C NMR化学位移(CS)可用下式来定量描述:
CS=-1736.776+755.118AEE+5.2539N0H+1.8837NβH-0.2066NγH
用上式估算了99个碳原子的化学位移,标准差为0.9861ppm,平均绝对误差0.78ppm,预测值与实验值十分吻合.

关键词: 平衡电负性, 烷烃, 13C NMR化学位移

Abstract:

In this paper, the atomic equilibrium electronegativity in a molecule has been defined and the model of 13C NMR chemical shifts of alkanes has been studied with the atomic equilibrium electronegativity and the structural information parameters NiH(em=0, α, β, γ) and NjC(j=α, β, γ). The results indicate that the
13C NMR chemical shifts of alkanes can be described as follows:
CS=-1736.776+755.118AEE+5.2539N0H+1.8837NβH-0.2066NγH
By the use of the formula the chemical shifts of 99 carbon atoms are predicated, and the standard error is only 0.9861ppm. The average absolute error is 0.78ppm, The calculated values conform very much to the observed values.

Key words: Equilibrium electronegativity, Alkane, 13C NMR chemical shift

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