17O NMR chemical shifts: a simple and useful rule for substituent additivity on oxygen atoms with a coordination number of two

Abstract

The 17O chemical shifts of simple aliphatic ethers were studied, and the additivity substituent increments for carbon atoms in the alkyl groups were determined. The additivity parameters were used to establish a linear correlation with experimental data for a series of aliphatic ethers, alcohols, vinyl ethers, trichloroacetyl vinyl ethers, alkyl phenyl ethers, alkyl formates, alkyl acetates and alkyl trichloroacetates. The use of correlation to estimate the 17O chemical shifts allows the calculation of data with an accuracy better than ±2.5 ppm. Copyright © 1999 John Wiley & Sons, Ltd.