title: Synthesis and evaluation of new guanidine-thiourea organocatalyst for the nitro-Michael reaction: Theoretical studies on mechanism and enantioselectivity.
abstract: A new guanidine-thiourea organocatalyst has been developed and applied as bifunctional organocatalyst in the Michael addition reaction of diethyl malonate to trans-β-nitrostyrene. Extensive DFT calculations, including solvent effects and dispersion corrections, as well as ab initio calculations provide a plausible description of the reaction mechanism.
authors.affiliation: Computer Chemistry Center and Interdisciplinary Center for Molecular Materials, University of Erlangen-Nuremberg, Nägelsbachstr. 25, 91052 Erlangen, Germany.
authors.forename: Tatyana E
authors.initials: TE
authors.lastname: Shubina
authors.forename: Matthias
authors.initials: M
authors.lastname: Freund
authors.forename: Sebastian
authors.initials: S
authors.lastname: Schenker
authors.forename: Timothy
authors.initials: T
authors.lastname: Clark
authors.forename: Svetlana B
authors.initials: SB
authors.lastname: Tsogoeva