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

T. Shubina, M. Freund, S. Schenker, Tim Clark, S. Tsogoeva

    Research output: Contribution to journalArticlepeer-review

    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.
    Original languageEnglish
    Pages (from-to)1485-1498
    Number of pages14
    JournalBeilstein Journal of Organic Chemistry
    Volume8
    DOIs
    Publication statusPublished - 2012

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