Substituent effects in the 13C-NMR spectra of six-membered nitrogen heteroaromatic compounds

Abstract

It is shown that the 13C-NMR chemical shifts of carbon atoms in substituted six-membered heteroaromatic compounds correlate with the correponding "additivity parameters" for substituted benzene derivatives. Thus, for precalculation of chemical shifts in such compounds, just one set of parameters can be used. The differences between experimental chemical shifts and those calculated from correlation with the common set may provide insights into intramolecular interactions not reported in the literature. © 2005 by MDPI.