화학공학소재연구정보센터
International Journal of Molecular Sciences, Vol.6, No.1-2, 11-17, 2005
Substituent effects in the C-13-NMR spectra of six-membered nitrogen heteroaromatic compounds
It is shown that the C-13-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.