Journal
CHEMISTRY-A EUROPEAN JOURNAL
Volume 24, Issue 16, Pages 4043-4049Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/chem.201705454
Keywords
allylic alcohols; density functional calculations; iron catalyst; isomerization; ketones; pincer ligands
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Funding
- Leibniz Foundation (Leibniz Competition) [SAW-2016-LIKAT-1]
- Chinese Scholarship Council (CSC)
- State of Mecklenburg-Vorpommern
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[Fe(PNP)(CO)HCl] (PNP=di-(2-diisopropylphosphanyl-ethyl)amine), activated in situ with KOtBu, is a highly active catalyst for the isomerization of allylic alcohols to ketones without an external hydrogen supply. High reaction rates were obtained at 80 degrees C, but the catalyst is also sufficiently active at room temperature with most substrates. The reaction follows a self-hydrogen-borrowing mechanism, as verified by DFT calculations. An alternative isomerization through alkene insertion and beta-hydride elimination could be excluded on the basis of a much higher barrier. In alcoholic solvents, the ketone product is further reduced to the saturated alcohol.
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