3-Cyclohexen-1-one

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CAS: 4096-34-8
MF: C6H8O
MW: 96.12712
Synonyms: 3-Cyclohexen-1-one

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Youzhu Yuan

College of Chemistry and Chemical Engi
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John T. Groves

Princeton University
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Bernd Goldfuss

Universit?t zu K?ln
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Axel G. Griesbeck

University of Cologne
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Co-reporter: Axel G. Griesbeck, Bernd Goldfuss, Matthias Leven, Alan de Kiff
pp: 2938-2941
Publication Date(Web):5 June 2013
DOI: 10.1016/j.tetlet.2013.03.099
The photooxygenation of two β,γ-unsaturated ketones was studied by experimental and computational methods: 5-methyl-hex-4-en-2-one (1) and cyclohex-3-en-1-one (6) as model compounds for acyclic versus cyclic deconjugated enones. The open-chain substrate delivered a 1:1 mixture of regioisomers 2a,b following the established cis-selectivity model whereas the cyclic substrate reacts with 1O2 to give preferentially the conjugated product 7. This effect is in agreement with the mechanistic two-stage no-intermediate model and on a computational level corresponds to a regioselectivity control following the steepest decent pathway from the corresponding transition stages in a valley ridge potential energy surface region.The synthetic and computational analysis of singlet oxygen ene reactions with unsaturated ketones is described.Image for unlabelled figure

Hans-Guenther Schmalz

University of Cologne
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John Gardiner

The University of Manchester
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Paul Evans

University College Dublin
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