Events The 9th International Electronic Conference on Synthetic Organic Chemistry

Event submissions

Published

This submission belongs to the session g. Computational Chemistry of the event The 9th International Electronic Conference on Synthetic Organic Chemistry

Published date

01 Nov, 2005

Citation

Carlos Pérez Medina, Concepción López, Rosa M. Claramunt, Theoretical Studies on the Tautomerism of 1,5,6,7-tetrahydro-4H-indazol-4-ones, in Proceedings of The 9th International Electronic Conference on Synthetic Organic Chemistry, 1 November–30 November 2005, MDPI: Basel, Switzerland, doi: 10.3390/ecsoc-9-01652

Facebook

Twitter

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

Carlos Pérez Medina ¹

Concepción López ¹

Rosa M. Claramunt ¹

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

Fluorescence Correlation Spectroscopy as a Tool for the Study of the Dynamics of Supramolecular and Organized Systems

DFT Study of the Addition Of SO2 to 1,3- Butadiene and Derivatives