Dezembro 2013 vol. 1 num. 2 - Brazilian Meeting on Organic Synthesis 2013

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Theoretical study of the regiospecific synthesis of pyrazole-5- carboxylate from unsymmetrical enaminodiketones

Rozada, Thiago C. ; Silva, Michael J. V. da ; Pontes, Rodrigo M. ; Basso, Ernani A. ; Rosa, Fernanda A. ;

Abstract:

The synthesis of pyrazoles has been the subject of consistent interest because of the wide applications for such heterocycles. Nevertheless the synthesis of such compounds with unsymmetrical 1,3-dicarbonyl substrates often produces a regioisomeric mixture of pyrazoles with generally poor selectivity. However, Rosa and co-workers reported the regiospecific synthesis of pyrazole-5-carboxylates from unsymmetrical enaminodiketones. Thus, considering the application of pyrazoles and the regiospecificity of the reactions presented by Rosa, we conducted a detailed theoretical investigation of the structure of the reagents, products and possible transition states in the reactions (Figure 1).

Abstract:

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Palavras-chave: Regiospecific Synthesis, Pyrazole, Transition State,

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DOI: 10.5151/chempro-15bmos-BMOS2013_2013104184411

Referências bibliográficas
  • [1] 1 Katritzky, A. R.; Wang, M.; Zhang, S.; Voronkov, M. V. J. Org. Chem. 2001, 66, 6787.
  • [2] 2 Rosa, F. A.; Machado, P.; Vargas, P. S.; Bonacorso, H. G., Zanatta, N.; Martins, M. A. P. Synlett 2008, 11, 1673.
Como citar:

Rozada, Thiago C.; Silva, Michael J. V. da; Pontes, Rodrigo M.; Basso, Ernani A.; Rosa, Fernanda A.; "Theoretical study of the regiospecific synthesis of pyrazole-5- carboxylate from unsymmetrical enaminodiketones", p. 139 . In: In Blucher Chemistry Proceedings, São Paulo, v. 1, n. 2, Dezembro.2013. São Paulo: Blucher, 2013.
ISSN 2318-4043, DOI 10.5151/chempro-15bmos-BMOS2013_2013104184411

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