Catalysts or Initiators? Beckmann Rearrangement Revisited

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• 作者：Bo-Xue Tian ; Na An ; Wei-Ping Deng ; Leif A. Eriksson
• 刊名：The Journal of Organic Chemistry
• 出版年：2013
• 出版时间：July 5, 2013
• 年：2013
• 卷：78
• 期：13
• 页码：6782-6785
• 全文大小：320K
• 年卷期：v.78,no.13(July 5, 2013)
• ISSN：1520-6904

文摘

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.