Theoretical and structural studies on mechanism of the Stec reaction

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• 作者：Maria del Carmen Michelini^b ; Nino Russo^b ; Stefano Alcaro^c ; Lucyna A. Wozniak^a ; ^d ; ^{lucyna.wozniak@umed.lodz.pl} ; ^{lawozniak@gmail.com}
• 刊名：Tetrahedron
• 出版年：2012
• 期刊代码：107_00404020
• 类别：ch
• 出版时间：8 July, 2012
• 卷：68
• 期：27-28
• 页码：5554-5563
• 文件大小：1388 K

摘要

The mechanism of the Stec reaction between phosphoroselenanilidate or phosphonoanilidate and CS₂, activated by strong bases, has been studied computationally, using DFT methods, and experimentally, by low temperature ³¹P NMR spectroscopy. From molecular calculations, the reaction pathway of the reaction has been revealed with several transition states and intermediates, including a low energy spirocyclic pentacoordinate transition state and acyclic tetracoordinate intermediates, which eventually were correlated with short living molecules detected by NMR spectroscopy.