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

Silke Pelzer and Christoph van Wüllen
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Silke Pelzer: Technische Universität Berlin, Institut für Chemie, Sekr. C3
Christoph van Wüllen: Technische Universität Berlin, Institut für Chemie, Sekr. C3

A chapter in High Performance Computing in Science and Engineering’ 04, 2005, pp 315-321 from Springer

Abstract: 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.

Keywords: Acrylic Acid; Barrier Height; Coordination Mode; Methyl Acrylate; Carbonyl Oxygen Atom (search for similar items in EconPapers)
Date: 2005
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Persistent link: https://EconPapers.repec.org/RePEc:spr:sprchp:978-3-540-26589-4_29

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DOI: 10.1007/3-540-26589-9_29

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