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J Org Chem. 2013 Jul 5;78(13):6782-5. doi: 10.1021/jo4008817. Epub 2013 Jun 18.

Catalysts or initiators? Beckmann rearrangement revisited.

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1
School of Chemistry, National University of Ireland-Galway, University Road, Galway, Ireland.

Abstract

The catalytic mechanism of the organo-mediated Beckmann rearrangement has been modeled using DFT calculations. Five representative promoters were shown to be initiators rather than catalysts. A self-propagating mechanism is shown to be energetically much more favored than the previously proposed mechanisms involving a Meisenheimer complex.

PMID:
23738927
DOI:
10.1021/jo4008817
[Indexed for MEDLINE]
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