期刊
ADVANCED SYNTHESIS & CATALYSIS
卷 349, 期 17-18, 页码 2537-2548出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/adsc.200700367
关键词
cinchona alkaloids; density functional theory; enantioselectivity; nitroaldol reaction; organocatalysis
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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