Theoretical and structural studies on mechanism of the Stec reaction |
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| Authors: | Maria del Carmen Michelini Nino Russo Stefano Alcaro Lucyna A Wozniak |
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| Institution: | 1. Medical University of Lodz, Department of Structural Biology, 90-752-Lodz, 7/9 Zeligowskiego Str., Poland;2. Department of Chemistry, University of Calabria, Arcavacata di Rende, Italy;3. Dipartimento di Scienze Farmacobiologiche Università di Catanzaro “Magna Gr?cia”, Complesso Ninì Barbieri, 88021 Roccelletta di Borgia (CZ), Italy;4. Centre of Molecular and Macromolecular Studies, Department of Bioorganic Chemistry, Polish Academy of Sciences, Lodz, Poland |
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| Abstract: | 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. |
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