Chinese Journal of Magnetic Resonance ›› 2005, Vol. 22 ›› Issue (4): 391-400.

• Articles • Previous Articles     Next Articles

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

  

  1. Institute of Applied Chemistry, Shaanxi University of Science and Technology, Xianyang 712081, China
  • Received:2004-12-27 Revised:2005-07-08 Online:2005-12-05 Published:2005-12-05
  • Supported by:

    陕西省自然科学基金资助项目(2003B17).

Abstract:

Based on chemical shift measurements in N-phenylacetamides, N-phenylbenzamides, N-phenyl-o-hydroxybenzamides and methyl N-phenylcarbamates, an equation: δcal=δ0n+C×(Δomp) for calculating carbonyl 17O-NMR chemical shifts of substituted N-phenylamides was formulated. Thirteen substituent parameters were obtained with least-square linear regression. Experimentally measured 17O chemical shifts of 47 substituted N-phenylamides 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 above 95% compounds were less than 3.0 (relative errors 0.3%).

Key words: 17O-NMR, chemical shift, substituent effect, regression analysis,  N-phenylamide, methyl N-phenylcarbamates

CLC Number: