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Investigation of solvent effects on the rate and stereoselectivity of the Henry reaction.

ABSTRACT: A combined computational and experimental kinetic study on the Henry reaction is reported. The effects of solvation on the transition structures and the rates of reaction between nitromethane and formaldehyde, and between nitropropane and benzaldehyde are elucidated with QM/MM calculations.

SUBMITTER: Kostal J

PROVIDER: S-EPMC3258499 | biostudies-literature | 2012 Jan

REPOSITORIES: biostudies-literature

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Investigation of solvent effects on the rate and stereoselectivity of the Henry reaction.

Kostal Jakub J Voutchkova Adelina M AM Jorgensen William L WL

Organic letters 20111214 1

A combined computational and experimental kinetic study on the Henry reaction is reported. The effects of solvation on the transition structures and the rates of reaction between nitromethane and formaldehyde, and between nitropropane and benzaldehyde are elucidated with QM/MM calculations. ...[more]

PMID: 22168236

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