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

نویسندگان

  • Carlos Pérez Medina
  • Concepción López
  • Rosa M Claramunt
چکیده

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.

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عنوان ژورنال:
  • Molecules

دوره 11 6  شماره 

صفحات  -

تاریخ انتشار 2006