title: Catalysts or initiators? Beckmann rearrangement revisited.
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.
authors.affiliation: School of Chemistry, National University of Ireland-Galway, University Road, Galway, Ireland.
authors.forename: Bo-Xue
authors.initials: BX
authors.lastname: Tian
authors.forename: Na
authors.initials: N
authors.lastname: An
authors.forename: Wei-Ping
authors.initials: WP
authors.lastname: Deng
authors.forename: Leif A
authors.initials: LA
authors.lastname: Eriksson
mesh_terms: D002384:Catalysis; D015394:Molecular Structure; D009930:Organic Chemicals / Q000737:chemistry*; D011789:Quantum Theory; D012984:Software
chemical_list: D009930:Organic Chemicals