Chinese Journal of Magnetic Resonance ›› 2005, Vol. 22 ›› Issue (3): 285-292.

• Articles • Previous Articles     Next Articles

17O-NMR Chemical Shifts of Carbonyl Groups in Aliphatic Ketones and Acyl Halides

  

  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

Abstract:

This paper provided an equation: δcal=δ0n+C×Δα for calculating the 17O chemical shifts of carbonyl groups in aliphatic ketones and acyl halides. Twenty two substituent parameters for the equation were obtained with least\|square linear regression. Experimentally measured 17O chemical shifts from 61 aliphatic ketones and acyl halides 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 10.0 (relative errors 1.0%).

Key words: 17O-NMR, chemical shift, substituent effect, regression analysis, ketone, acyl halide, carbonyl

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