title: 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.
authors.affiliation: Department of Chemistry, Yale University, 225 Prospect Street, New Haven, Connecticut 06520-8107, USA.
authors.forename: Jakub
authors.initials: J
authors.lastname: Kostal
authors.forename: Adelina M
authors.initials: AM
authors.lastname: Voutchkova
authors.forename: William L
authors.initials: WL
authors.lastname: Jorgensen
mesh_terms: D008958:Models, Molecular; D008968:Molecular Conformation; D012997:Solvents / Q000737:chemistry*; D013237:Stereoisomerism
chemical_list: D012997:Solvents