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

Paúl Pozo-Guerrón, Gerardo Armijos-Capa, Luis Rincón, José R. Mora, F. Javier Torres, Vladimir Rodríguez

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Abstract

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.

Original languageEnglish (US)
Article number1950007
JournalJournal of Theoretical and Computational Chemistry
Volume18
Issue number1
DOIs
StatePublished - Feb 1 2019
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Computer Science Applications
  • Physical and Theoretical Chemistry
  • Computational Theory and Mathematics

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