Nuclear magnetic resonance correlation with theoretical calculations

Nitrothiazole, 576 preparation of, 577 reduction of, 577 ring opening reaction, 577 Nitrothiazoles, chemical shift, proton, 68 coupling constants in EPR, 84 ionization potential, 5 2 reduction of, 381 ultraviolet absorption, 48 Nuclear magnetic resonance, 66 of alkyl thiazoles, 342 of aryl thiazoles, 342 correlation with theoretical calculations, 70... 

There has been interest in the theoretical treatment of the spectra of the phenanthrolines. Correlations between nuclear magnetic resonance (NMR)42-48 and electronic spectra22,38,40 41,49-51 with various quantum chemical data have been discussed. Often there is reasonable agreement between the calculated and measured spectra. 

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