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Theoretical Studies on the Tautomerism of 1,5,6,7-tetrahydro-4H-indazol-4-ones
Published:
01 November 2005
by MDPI
in The 9th International Electronic Conference on Synthetic Organic Chemistry
session Computational Chemistry
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
