Investigation of Solvent Effects on the Rate and Stereoselectivity of the Henry Reaction

Jakub Kostal, Adelina M. Voutchkova, and William L. Jorgensen*
Department of Chemistry, Yale University, 225 Prospect Street, New Haven, Connecticut 06520-8107, United States
Org. Lett., 2012, 14 (1), pp 260–263
DOI: 10.1021/ol2030394
Publication Date (Web): December 14, 2011
Copyright © 2011 American Chemical Society

Abstract

Abstract Image

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.

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History

  • Published In Issue January 06, 2012
  • Article ASAPDecember 14, 2011
  • Received: November 10, 2011

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