On triazoles, IX HMO calculations of tautomeric 1,2,4-triazole derivatives

József Reiter, László Pongó, István Lukovits

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Abstract

HMO calculations were performed for all possible tautomeric forms of different 1,2,4-triazole derivatives 1-4 and their condensed ring analogues 5-8. 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.

Original languageEnglish
Pages (from-to)341-348
Number of pages8
JournalMonatshefte für Chemie Chemical Monthly
Volume119
Issue number3
DOIs
Publication statusPublished - Mar 1 1988

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Keywords

  • 1,2,4-Triazolo[1,5-a]pyrimidinones
  • 1,2,4-Triazolo[4,3-a]pyrimidinones
  • 5-Amino-1,2,4-triazoles
  • Resonance energy
  • Tautomeric structure

ASJC Scopus subject areas

  • Chemistry(all)

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