Theoretical studies on the tautomerism of 1,5,6,7-tetrahydro-4H-indazol-4-ones.
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.
Medina
Carlos Pérez
CP
Departamento de Química Orgánica y Bio-Orgánica, Facultad de Ciencias, UNED Senda del Rey 9, E-28040 Madrid, Spain. cperez@bec.uned.es
López
Concepción
C
Claramunt
Rosa M
RM
D003198:Computer Simulation; D007191:Indazoles / Q000737:chemistry*; D007536:Isomerism; D009682:Magnetic Resonance Spectroscopy; D008956:Models, Chemical; D008958:Models, Molecular
D007191:Indazoles