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  2. A valence bond study of the activation of methyl halides bonds by electric fields

A valence bond study of the activation of methyl halides bonds by electric fields Artículos académico

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Resumen

  • In the present work, the activation of methyl halides bonds under experience of an external electric field (EEF) is explained from the Valence Bond theory perspective. The dissociation mechanism of C-X bonds (X = Cl, Br, I) influenced by a homogeneous and a heterogeneous field placed parallel to the bond axis is presented. For all examples, an increase in the electric field strength have similar consequences: (i) the decrease of the energy depth along the dissociation path, (ii) an increase of the equilibrium interatomic distance (at high EEFs), and (iii) the transition from a homolytic to a heterolytic dissociation after some field magnitude. These general behaviors are explained through the curve crossing between the ionic and the covalent structure at some field strength.

Área temática

  • Fin de la pobreza

autores

  • http://research-hub.urosario.edu.co/ontology/vlocal#ExcludedPerson
    F Javier Torres
  • http://research-hub.urosario.edu.co/ontology/vlocal#ExcludedPerson
    Gerardo Armijos-Capa
  • http://research-hub.urosario.edu.co/ontology/vlocal#ExcludedPerson
    Jose R Mora
  • http://research-hub.urosario.edu.co/ontology/vlocal#ExcludedPerson
    Luis Rincon
  • http://research-hub.urosario.edu.co/ontology/vlocal#ExcludedPerson
    paul pozo guerron
  • http://research-hub.urosario.edu.co/ontology/vlocal#ExcludedPerson
    Vladimir Rodriguez

Publicado en

  • Journal of Theoretical and Computational Chemistry Revistas

fecha de publicación

  • febrero 1, 2019

Identidad

Identificador de objeto digital (DOI)

  • https://doi.org/10.1142/s021963361950007x

Información adicional de documento

Volumen

  • 18

Cuestión

  • 1