Chinese Journal of Magnetic Resonance ›› 2006, Vol. 23 ›› Issue (1): 57-63.

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Calculation of 17O Chemical Shifts of Carboxylic Groups in Carboxylic Acids

  

  1. 1.Key Laboratory of Leather, Zhejiang Province, Wenzhou University, Wenzhou 325027, China
    2.Institute of Applied Chemistry, Shaanxi University of Science and Technology, Xianyang 712081, China
  • Received:2005-06-23 Revised:2005-08-03 Published:2006-03-05 Online:2006-03-05

Abstract:

An equation: δcal=253.0+Δα+Δβ+Δγ for calculating 17O chemical shifts of carboxylic groups in carboxylic acids was provided. 17 substituent parameters in the equation were obtained with leastsquare linear regression. Experimentally measured 17O chemical shifts from 42 carboxylic acids were used as the test set to examine the accuracy of the calculated results. The confidence limit was found to be 99.5% and the calculating errors for about 95% of the compounds were less than 5.0 (relative errors ≤0.5%).

Key words: 17O-NMR, chemical shift, substituent effect, regression analysis, carboxylic acid, carbonyl, hydroxyl

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