Abstract
Precise values of aromatic proton chemical shifts and coupling constants for phenol, anisole, and 22 hydroxy- and methoxy-substituted benzoic acids and methyl benzoates were obtained from the complete computer analysis of the spectra. The additivity of substituent effects on the aromatic and methyl proton chemical shifts is evaluated in detail in order to establish the reliability of the predicted chemical shifts. The importance of solvent effects on empirical chemical shift parameters is stressed. The coupling constants for mono- and disubstituted benzoic acids could be predicted from additivity. The nonadditivity of the methoxy-substituted methyl benzoate coupling constants is attributed to the steric interaction of the bulky methoxy and methyl ester groups.
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