Theoretical calculations at semi‐empirical AM1 and density functional B3LYP/6–31G* levels were carried out on 52 N H ‐indazoles. Although in most cases the 1 H ‐tautomer is the most stable, we found several indazoles for which the 2 H ‐tautomer is more stable than the 1 H ‐tautomer. The differences in energy between the 1 H ‐ and 2 H ‐tautomers were interpreted in terms of substituent effects with the use of a Free–Wilson (presence–absence) matrix.
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Alkorta et al. (2005) studied this question.
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