Abstract
The diazole ring systems, N-methyl derivatives of pyrazole and imidazole, show a clear differentiation between pyrrole and pyridine types of nitrogen atoms from the point of view of their solvent-induced nitrogen shielding variations. The largest effects on the nitrogen shieldings derive from hydrogen bonding from solvent to solute, which involve the lone pair electrons at the pyridine-type nitrogen atoms of the solute. These effects may be used to identify sites of hydrogen-bond accepters in the solute molecules. Solvent-polarity effects on the nitrogen shieldings suggest a significant charge migration from pyrrole- to pyridine-type nitrogen atoms in such systems. Solvaton calculations amply support this proposal by correctly predicting the observed directions and relative magnitudes of the nitrogen shielding variations as a function of solvent polarity.
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