Journal
ADVANCED SYNTHESIS & CATALYSIS
Volume 349, Issue 17-18, Pages 2537-2548Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/adsc.200700367
Keywords
cinchona alkaloids; density functional theory; enantioselectivity; nitroaldol reaction; organocatalysis
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We report a density functional theory investigation of the enantioselective Cinchona thiourea-catalyzed Henry reaction of aromatic aldehydes with nitromethane. We show that two pathways (differing in the binding modes of the reactants to the catalyst) are possible for the formation of the C-C bond, and that they have comparable reaction barriers. The enantioselectivity is investigated, and our results are in agreement with the experimentally observed solvent dependence of the reaction.
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