Proton magnetic resonance study of the molecular conformation of N-(3-pyridinyl)3-pyridinecarboxamide, N-(3-pyridinyl)acetamide and 3-pyridinecarboxamide

Article abstract of DOI:10.1016/S0022-2860(97)00362-1

The ¹H NMR spectra of N-(3-pyridinyl) 3-pyridinecarboxamide, N-(3-pyridinyl)acetamide and 3-pyridinecarboxamide in different solvents have been assigned utilizing the COSY spectra, chemical shift and coupling constant correlations. The ¹H NMR spectra, NOE experiments and MINDO/3 calculations have been utilized for obtaining information on the molecular conformation. The results suggest that in dilute solutions, the 3-pyridyl rings are not coplanar with the amide group, which is in trans orientation in all the three compounds.