Chinese Journal of Magnetic Resonance ›› 2005, Vol. 22 ›› Issue (2): 181-186.

• Articles • Previous Articles     Next Articles

A Method for Calculating 17O-NMR Chemical Shifts of Carbonyls of Aldehydes and Formic Acid

  

  1. Research Institute of Applied Chemistry, Shanxi University of Science and Technology, Xianyang 712081, China
  • Received:2004-12-24 Revised:2005-03-08 Online:2005-06-05 Published:2005-06-05
  • Supported by:

    陕西省自然科学基金资助项目(2003B17).

Abstract:

This paper presents an equation: δcal=615.0+Δα for calculating 17O-NMR chemical shifts of carbonyls of aldehydes and derivatives of formic acid. Twenty-one substituent parameters for the equation were obtained by linear least square regression analysis. The validity of the equation was checked by 32 aldehydes and derivatives of formic acid. A confidence limit of 99.5% was obtained and the calculating errors for all compounds tested were less than 5.0 (relative errors 0.5%).

Key words: 17O-NMR, chemical shift, substituent effect, least square regression analysis, aldehyde, formic acid, carbonyl

CLC Number: