Chinese Journal of Magnetic Resonance

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STUDY OF 17O-NMR CHEMICAL SHIFTS OF CHAINED ALIPHATIC ETHERS

LI Li-dong, LI Lin-sheng*   

  1. Research Center of Applied Chemistry in University of Science and Technology of Shann'xi, Xianyang, 712081, China
  • Received:2002-01-08 Revised:2002-03-11 Published:2002-12-05 Online:2002-12-05
  • About author:*Correspondence author

Abstract:

Based on the results from five compounds: methylether, ethylether, n-propyleth er, em-propylether and t-butylether, an empirical equation: δcal=δ0n+Δα+Δβ+Δγ (Eq. [1]) was derived for calculating the 17O-NMR chemical shifts of  chained aliphatic ethers. Parameters were obtained for 29 substituents using lin ear regression in combination with least square analysis. The validity of Eq. [1] was checked regressively by 147 17O-NMR chemical shifts of 147 chained aliphat ic ethers. The confidence limit was 99.5 % and the calculating errors of about 9 0 % compounds were less than 5 ppm (relative errors 0.5 %).

Key words: 17O-NMR, chemical shift, substituent effect, regression analys is, least square, ether

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