Abstract
The organocatalytic transfer hydrogenation reactions of 3-phenyl-2-cyclopentenone with imidazolidinone catalysts are evaluated using the hybrid density functional (B3LYP/6-31G(d)) theory. The origin of the preference for the (E) iminium transition state is determined, and the stereoselectivity of hydride transfer is investigated.
Publication types
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Research Support, N.I.H., Extramural
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Research Support, Non-U.S. Gov't
MeSH terms
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Catalysis
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Computer Simulation
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Cyclopentanes / chemistry
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Hydrogenation
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Imidazolidines / chemistry*
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Ketones / chemical synthesis*
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Ketones / chemistry*
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Models, Chemical
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Molecular Structure
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Oxidation-Reduction
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Stereoisomerism
Substances
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Cyclopentanes
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Imidazolidines
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Ketones