A theoretical scale for pericyclic and pseudopericyclic reactions

E. Chamorro, R. Notario, J. C. Santos, P. Pérez

Resultado de la investigación: Contribución a una revistaArtículorevisión exhaustiva

29 Citas (Scopus)

Resumen

A simple, unique scale based on the analysis of electron localization function (ELF) is introduced in order to categorize the degree of pericyclicity of a given electrocyclic concerted transition state. The nature of pericyclic/pseudopericyclic bonding at such type transition states becomes thus described in terms of a local measure of the Pauli repulsion. The nature of bonding of ten cycloaddition transition states associated to the reaction between ethylene and formaldehyde and buta-1,3-dien-one and simple substituted derivatives, has been discussed in this context.

Idioma originalInglés
Páginas (desde-hasta)136-140
Número de páginas5
PublicaciónChemical Physics Letters
Volumen443
N.º1-3
DOI
EstadoPublicada - 27 jul 2007

Áreas temáticas de ASJC Scopus

  • Física y astronomía (todo)
  • Química física y teórica

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