TY - JOUR
T1 - A valence bond study of the activation of methyl halides bonds by electric fields
AU - Pozo-Guerrón, Paúl
AU - Armijos-Capa, Gerardo
AU - Rincón, Luis
AU - Mora, José R.
AU - Torres, F. Javier
AU - Rodríguez, Vladimir
N1 - Funding Information:
This work was performed using the resources of the Universidad San Francisco de Quito's High Performance Computing system (HPC-USFQ). We would like to thank USFQ's PoliGrants 2018-2019 program for financial support.
Publisher Copyright:
© 2019 World Scientific Publishing Company.
PY - 2019/2/1
Y1 - 2019/2/1
N2 - 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.
AB - 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.
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U2 - 10.1142/S021963361950007X
DO - 10.1142/S021963361950007X
M3 - Article
AN - SCOPUS:85062290274
SN - 0219-6336
VL - 18
JO - Journal of Theoretical and Computational Chemistry
JF - Journal of Theoretical and Computational Chemistry
IS - 1
M1 - 1950007
ER -