Aromaticity of the most stable adenine and purine tautomers in terms of Hückel's 4N+2 principle
2019
Jezuita, Anna | Szatylowicz, Halina | Marek, Paulina H. | Krygowski, Tadeusz M.
Electron structures of the fused rings in 7H and 9H tautomers of purine and adenine follow the 4N + 2 rule; the values of pEDA, HOMA, NICS and FLU indices document their aromatic character. In the 1H and 3H tautomers, these rings contain five or seven π electrons, hence they do not follow this rule and consequently exhibit lower aromaticity. This also applies to the aromaticity of whole molecules.
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