A multinuclear NMR Spectral Study of Parent Azoles and Benzazoles: Experimental Results and Giao ab Initio Calculations

摘要

The ~13C and ~15N chemical shifts of twelve azoles and benzazoles have been determined in the solid state at room temperature and in methanol solution at 178 K. The experimental values were compared with the absolute shieldings calculated at the GIAO/B3LYP/6-31G~* level. These comparisons show that some singnals, ~13C NMR but especially ~15N NMR, have to be corrected for hydrogen bonds present in certain solvents and in the solid state. The linear regressions are good enough to be used predict some missing values.