Role of gold in a complex cascade reaction involving two electrocyclization steps

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• 作者：Jason G. Harrison (1)
  Dean J. Tantillo (1)
  
• 关键词：Catalysis ; Cation ; Gold ; Electrocyclization ; Nazarov
• 刊名：Journal of Molecular Modeling
• 出版年：2013
• 出版时间：May 2013
• 年：2013
• 卷：19
• 期：5
• 页码：1981-1984
• 全文大小：273KB
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• 作者单位：Jason G. Harrison (1)
  Dean J. Tantillo (1)
  
  1. Department of Chemistry, University of California鈥揇avis, One Shields Avenue, Davis, CA, 95616, USA
  
• ISSN：0948-5023

文摘

Quantum chemical computations (B3LYP/LACVP**) were applied to assess the impact of Au(I) complexation on activation barriers for sequential electrocyclization reactions (one a 1,2-dihydroazete ring-opening and another a pentadienyl cation ring-closure) proposed to occur during a complex reaction cascade that converts alkynes and imines to cyclopentenimines. Figure Gold in a complex cascade reaction