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 language||English (US)|
|Journal||Journal of Theoretical and Computational Chemistry|
|State||Published - Feb 1 2019|
All Science Journal Classification (ASJC) codes
- Computer Science Applications
- Physical and Theoretical Chemistry
- Computational Theory and Mathematics