Virtual Screening of New Potential Organocatalysts for Stereoselective Nitroaldol Reactions

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.

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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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-89-89. In: In Blucher Chemistry Proceedings, São Paulo, v. 1, n. 2, Dezembro.2013. São Paulo: Blucher, 2013.
ISSN 23184043, DOI 10.5151/chempro-15bmos-BMOS2013_201391516283