Abstract
The 13C NMR chemical shifts of acyclic alkanes and alcohols are reproduced by an equation having two parameters, the charge on the carbon atom as calculated by iterative partial equalization of orbital electronegativity and the effective number of hydrogen atoms three bonds away from the carbon atom under consideration. The data sets consist of 183 carbons of all alkane isomers up to C8 and 184 carbons of aliphatic alcohol isomers up to C8 . The alkane carbons are correlated with a correlation coefficient of 0.994 and a standard deviation of 1.06 ppm and the alcohol carbons with a correlation coefficient of 0.997 and a standard deviation of 1.37 ppm. The influence of effective number of hydrogen atoms three bonds away is discussed in terms of 1,4 steric interactions in the molecules. Copyright © 1999 John Wiley & Sons, Ltd.
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