Chinese Journal of Magnetic Resonance ›› 2012, Vol. 29 ›› Issue (2): 258-277.

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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).

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

CLC Number: