Please login first
Theoretical Studies on the Tautomerism of 1,5,6,7-tetrahydro-4H-indazol-4-ones
* , * ,
1  Departamento de Química Orgánica y Bio-Orgánica, Facultad de Ciencias, UNED, Senda del Rey 9, E-28040 Madrid, Spain

Abstract: Four derivatives of 1,5,6,7-tetrahydro-4H-indazol-4-one have been synthesized and computational studies on the tautomeric forms at different levels, from semiempirical AM1, ab initio Hartree-Fock HF/6-31G* and HF/6-31G** to density functional calculations B3LYP/6-31G** were carried out. They allowed to establish the most stable form in all cases. The results are in agreement with the experimental data.
Keywords: tautomerism; tetrahydroindazoles; theoretical calculations