波谱学杂志 ›› 2012, Vol. 29 ›› Issue (2): 258-277.

• 研究论文 • 上一篇    下一篇

氟苯类化合物19F NMR化学位移的计算

李燕1,3,李临生1,2*,兰云军2   

  1. 1. 陕西科技大学 应用化学研究所, 陕西 咸阳 712081; 
    2. 温州大学 浙江省皮革重点实验室, 浙江 温州  325027; 
    3. 陇东学院 化学化工学院, 甘肃 庆阳 745000
  • 收稿日期:2011-05-02 修回日期:2011-05-31 出版日期:2012-06-05 发布日期:2012-06-05
  • 基金资助:

    陕西省自然科学基金资助项目(2003B17).

Calculation of 19F NMR Chemical Shifts of Fluoroaromatics

 LI Yan1,3, LI Lin-Sheng1,2*, LAN Yun-Jun2   

  1. 1. Institute of Applied Chemistry, Shanxi University of Science and Technology, Xianyang 712081, China; 
    2. Key Laboratory of Leather, Wenzhou University, Wenzhou 325027, China;
    3. Chemistry and Chemical Engineering Department, Longdong University, Qingyang 745000, China
  • Received:2011-05-02 Revised:2011-05-31 Online:2012-06-05 Published:2012-06-05
  • Supported by:

    陕西省自然科学基金资助项目(2003B17).

摘要:

提出了计算氟苯类化合物19F NMR化学位移的公式:δcal19F)=-113.5+Δomp+C, 结合最小二乘法通过线性回归得到了20种取代基参数, 计算结果以160种氟苯类化合物的263个19F NMR化学位移数据为样本点作回归检验,置信度为99.5%,计算值与实验值的平均偏差为0.628,计算值与实验值的标准偏差为4.720,约有93.2%的19F NMR化学位移计算值的计算误差<7.0(相对误差<0.7%).

关键词: 19F NMR, 氟苯类化合物,  化学位移, 计算, 取代基效应

Abstract:

Based on the comprehensive summarization and analysis of reported data of 19F NMR chemical shift, a empirical formula using parameters from 20 substitutents as variables to calculate 19F NMR chemical shifts of fluoroaromatics (δcal=-113.5+Δomp+C) was derived with linear least-squares regression. A F-test was used to evaluate the formula obtained. The confidence limit was found to be 99.5%, average deviation 0.628 and standard deviation 4.720. The calculating errors for about 93.2% of the compounds were found to be less than 7.0 (with relative errors of 0.7%).

Key words: 19F NMR, fluoroaromatics, chemical shifts, calculation, confidence limit

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