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

Org Lett. 2012 Jan 6;14(1):260-3. doi: 10.1021/ol2030394. Epub 2011 Dec 14.

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.

Publication types

  • Research Support, N.I.H., Extramural
  • Research Support, Non-U.S. Gov't

MeSH terms

  • Models, Molecular
  • Molecular Conformation
  • Solvents / chemistry*
  • Stereoisomerism

Substances

  • Solvents