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Theoretical Studies on the Tautomerism of 1,5,6,7-Tetrahydro-4H-indazol-4-ones
Departamento de Química Orgánica y Bio-Orgánica, Facultad de Ciencias, UNED Senda del Rey 9, E-28040 Madrid (Spain
* Author to whom correspondence should be addressed.
Received: 7 June 2006; Accepted: 9 June 2006 / Published: 12 June 2006
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.
Keywords: Tautomerism; tetrahydroindazoles; theoretical calculations
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Medina, C.P.; López, C.; Claramunt, R.M. Theoretical Studies on the Tautomerism of 1,5,6,7-Tetrahydro-4H-indazol-4-ones. Molecules 2006, 11, 415-420.
Medina CP, López C, Claramunt RM. Theoretical Studies on the Tautomerism of 1,5,6,7-Tetrahydro-4H-indazol-4-ones. Molecules. 2006; 11(6):415-420.
Medina, Carlos P.; López, Concepción; Claramunt, Rosa M. 2006. "Theoretical Studies on the Tautomerism of 1,5,6,7-Tetrahydro-4H-indazol-4-ones." Molecules 11, no. 6: 415-420.