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The Iron(III) Catalyzed Michael Reaction — Reactivity Differences Between Several Different Acceptors

In: High Performance Computing in Science and Engineering’ 04

Author

Listed:
  • Silke Pelzer

    (Technische Universität Berlin, Institut für Chemie, Sekr. C3)

  • Christoph van Wüllen

    (Technische Universität Berlin, Institut für Chemie, Sekr. C3)

Abstract

The iron(III) catalyzed Michael reaction works fine with simple enones, but other Michael acceptors such as acrylic acid methyl ester did not show any reactivity in the experiments done so far. Therefore we performed quantum chemical computations to assess the reactivity of various quite different Michael acceptors. Since previous studies showed that the C-C bone forming step most likely occurs at a mononuclear iron center with two dionato ligands, the barrier heights of such steps have been calculated with hybrid density functional methods. A mixed anhydride of acrylic acid and trifluoroacetic acid was identified as a very promising candidate to carry out further experiments.

Suggested Citation

  • Silke Pelzer & Christoph van Wüllen, 2005. "The Iron(III) Catalyzed Michael Reaction — Reactivity Differences Between Several Different Acceptors," Springer Books, in: Egon Krause & Willi Jäger & Michael Resch (ed.), High Performance Computing in Science and Engineering’ 04, pages 315-321, Springer.
    • Handle: RePEc:spr:sprchp:978-3-540-26589-4_29
    DOI: 10.1007/3-540-26589-9_29
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