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

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Virtual Screening of New Potential Organocatalysts for Stereoselective Nitroaldol Reactions

Fernandes, Alessandra A. de G. ; Papa, Bruna L. ; Rodrigues, Alessandro ;

Abstract:

The reaction between an enolizable nitroalkane and a carbonyl compound, known as the Henry or nitroaldol reaction, is a very important synthetic tool for the creation of a carbon-carbon bond and up to two contiguous stereogenic centers. Most catalysts have been discovery through serendipity or through empirical trial and error. Today computational are rapidly becoming a versatile tool for the rationalization and prediction of organocatalysts. Here, we report our preliminary efforts toward generating models to predict enantioselection for the nitroaldol reaction.

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Palavras-chave: nitroaldol, catalysis, stereoselective.,

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DOI: 10.5151/chempro-15bmos-BMOS2013_201391516283

Referências bibliográficas
  • [1] ¹ Luzzio, F. A. Tetrahedron 2001, 57, 915-945.
  • [2] ² Houk, K. N.; Cheong, P. H. Nature 2008, 455, 309-313..
  • [3] ³ GAUSSIAN 09, Revision A.02; GAUSSIAN, Inc.: Wallingford, CT, 2009.
Como citar:

Fernandes, Alessandra A. de G.; Papa, Bruna L.; Rodrigues, Alessandro; "Virtual Screening of New Potential Organocatalysts for Stereoselective Nitroaldol Reactions", p. 89 . 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_201391516283

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