Abstract
HMO calculations were performed for all possible tautomeric forms of different 1,2,4-triazole derivatives1–4 and their condensed ring analogues5–8. The resonance energies obtained showed this method useful for the differentiation of the tautomeric structure of the planar monocyclic 1,2,4-triazole derivatives but it did not give satisfactory results in case of their non-planar condensed ring analogues.
Zusammenfassung
Die HMO-Methode wurde für alle möglichen tautomeren Formen der 1,2,4-Triazol-Derivate1–4 und deren kondensierte Analogen5–8 verwendet. Die berechneten Resonanzenergien bewiesen, daß dieHückel-Methode gute Resultate für die Unterscheidung verschiedener tautomerer Formen der planaren 1,2,4-Triazol-Derivate, aber nicht für deren nicht-planare kondensierte Analogen ergibt.
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References
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Reiter, J., Pongó, L. & Lukovits, I. On triazoles, IX HMO calculations of tautomeric 1,2,4-triazole derivatives. Monatsh Chem 119, 341–348 (1988). https://doi.org/10.1007/BF00810260
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DOI: https://doi.org/10.1007/BF00810260