Chinese Journal of Magnetic Resonance ›› 2005, Vol. 22 ›› Issue (3): 293-300.

• Articles • Previous Articles     Next Articles

Calculation of 17O-NMR Chemical Shifts of Carbonyl Groups in Substituted Acetophenones

  

  1. 1.Research Institute of Applied Chemistry,Shanxi University of Science and Technology,Xianyang 712081,China;
    2.Key Laboratory of Leather, Zhejiang Province, Wenzhou University, Wenzhou 325027, China
  • Received:2004-12-27 Revised:2005-03-08 Online:2005-09-05 Published:2005-09-05
  • Supported by:

    陕西省自然科学基金资助项目(2003B17).

Abstract:

An equation: δcal=550.0+Δomp for calculating the 17O NMR chemical shifts of the carbonyl groups in substituted acetophenones was provided. Twelve substituent parameters for the equation were obtained with least-square linear regression. Experimentally measured 17O chemical shifts from 44 substituted acetophenones 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 90% of the compounds were less than 5.0 (relative errors 0.5%).

Key words: 17O-NMR, chemical shift, substituent effect, regression analysis, acetophone, carbonyl

CLC Number: