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À propos de : The Bonding Nature of Some Simple Sigmatropic Transition States from the TopologicalAnalysis of the Electron Localization Function        

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  • The Bonding Nature of Some Simple Sigmatropic Transition States from the TopologicalAnalysis of the Electron Localization Function
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  • It is shown that the topological analysis of the electron localization function (ELF), a measure of the localPauli repulsion, is a useful tool to describe the bonding nature of transition structures of simple pericyclicprocesses. In this work, we have revisited the [1s,3a]hydrogen, [1a,3s]methyl, and [1a,3s]fluorine simplesigmatropic rearrangements in the allyl system. Results based on the integrated densities over the ELF basinsand their related properties at the B3LYP/6-311++G(d,p) level of theory showed explicitly a delocalizedstructure for the antarafacial (Cs) hydrogen rearrangement, a two radical interaction for the methyl suprafacial(C2) migration, and a pair−ion interaction for the fluorine suprafacial (Cs) transfer. Results on these well-studied systems confirm the topological analysis of the ELF as a useful descriptor for the study of bondingstructure of pericyclic transition states. In this context, the ELF analysis is shown to be a complementaryvalue to the Woodward−Hoffmann rules, which provide an orbital symmetry basis of understanding.
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