Theoretical studies on the tautomerism of 1,5,6,7-tetrahydro-4H-indazol-4- ones

Carlos Pérez Medina, Concepción López, Rosa M. Claramunt

Research output: Contribution to journalArticlepeer-review

4 Scopus citations

Abstract

Computational studies on three tautomeric forms of four 1,5,6,7-tetrahydro-4H-indazol-4-one derivatives: 1,5,6,7-tetrahydro-4H-indazol- 4-one (1), 6,6-dimethyl-1,5,6,7-tetrahydro-4H-indazol-4-one (2), 3-methyl-1,5,6,7-tetrahydro-4H-indazol-4-one (3) and 3,6,6-trimethyl-1,5,6,7- tetrahydro-4H-indazol-4-one (4), have been performed at different levels, ranging from semiempirical AM1, ab initio Hartree-Fock HF/6-31G* and HF/6-31G** to B3LYP/6-31G** density functional calculations. These calculations have been used to establish the most stable tautomer, which in all cases was in agreement with the experimental data.

Original languageEnglish
Pages (from-to)415-420
Number of pages6
JournalMolecules
Volume11
Issue number6
DOIs
StatePublished - 2006
Externally publishedYes

Keywords

  • Tautomerism
  • Tetrahydroindazoles
  • Theoretical calculations

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