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Catalysts or Initiators? Beckmann Rearrangement Revisited

Journal article
Authors B. X. Tian
N. An
W. P. Deng
Leif A Eriksson
Published in Journal of Organic Chemistry
Volume 78
Issue 13
Pages 6782-6785
ISSN 0022-3263
Publication year 2013
Published at Department of Chemistry and Molecular Biology
Pages 6782-6785
Language en
Keywords ketoximes, mild
Subject categories Organic Chemistry


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.

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