Synthesis and evaluation of new guanidine-thiourea organocatalyst for the nitro-Michael reaction: Theoretical studies on mechanism and enantioselectivity

Shubina, Tatyana E.; Freund, Matthias; Schenker, Sebastian; Clark, Timothy; Tsogoeva, Svetlana B.

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Synthesis and evaluation of new guanidine-thiourea organocatalyst for the nitro-Michael reaction: Theoretical studies on mechanism and enantioselectivity

Journal article published in 2012 by Tatyana E. Shubina, Matthias Freund, Sebastian Schenker, Timothy Clark

, Svetlana B. Tsogoeva

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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.