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

The O-17 chemical shifts of simple aliphatic ethers were studied, and the a dditivity substituent increments for carbon atoms in the alkyl groups were determined. The additivity parameters were used to establish a linear corre lation with experimental data for a series of aliphatic ethers, alcohols, v inyl ethers, trichloroacetyl vinyl ethers, alkyl phenyl ethers, alkyl forma tes, alkyl acetates and alkyl trichloroacetates. The use of correlation to estimate the O-17 chemical shifts allows the calculation of data with an ac curacy better than +/-2.5 ppm. Copyright (C) 1999 John Wiley & Sons, Ltd.