Electronic activity in chelotropic and cycloaddition reactions

José V. Correa, Pablo Jaque, Paul Geerlings, Alejandro Toro-Labbé

Resultado de la investigación: Contribución a una revistaArtículo

3 Citas (Scopus)

Resumen

Using the reaction electronic flux, a new tool aimed at identifying and characterizing the electronic activity taking place during a chemical process, the chelotropic and cycloaddition reactions of 1,3-butadiene with sulfur dioxide are revisited. The mechanisms of both reactions were studied within the framework of the reaction force analysis; the electronic activity determined through the reaction electronic flux was rationalized in terms of chemical events, bond forming or breaking processes, and polarization and transfer effects localized on the reactants species. The results show interesting features and differences between both the mechanisms; while the chelotropic path is driven by through space electrostatic interactions, the cycloaddition reaction is mainly driven by through bond electronic activity. The relation between these findings and the experimentally found kinetic (cycloaddition) and thermodynamic (chelotropic reaction) control is discussed.

Idioma originalInglés
Páginas (desde-hasta)2142-2153
Número de páginas12
PublicaciónInternational Journal of Quantum Chemistry
Volumen112
N.º9
DOI
EstadoPublicada - 5 may 2012

Áreas temáticas de ASJC Scopus

  • Óptica y física atómica y molecular
  • Física de la materia condensada
  • Química física y teórica

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