Theoretical Studies on the Tautomerism of 1,5,6,7-Tetrahydro-4H-indazol-4-ones

Molecules

Carlos Pérez Medina¹  Concepción López¹ 

[1] Departamento de Química Orgánica y Bio-Orgánica, Facultad de Ciencias, UNED Senda del Rey 9, E-28040 Madrid (Spain

关键词: Tautomerism;    tetrahydroindazoles;    theoretical calculations;   

DOI  :  10.3390/11050415

来源: mdpi

【 摘 要 】

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.

【 授权许可】

CC BY   
This is an open access article distributed under the Creative Commons Attribution License (CC BY) which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.