An ab initio study of the electric field influence on the electron distribution of H-CN, CH3,-CN, CH2,=CH-CN, and CH2=C-(CN)2 - Département de physique Accéder directement au contenu
Article Dans Une Revue Chemical Physics Letters Année : 1988

An ab initio study of the electric field influence on the electron distribution of H-CN, CH3,-CN, CH2,=CH-CN, and CH2=C-(CN)2

Résumé

To assess the role of the monomer polarizability in the course of electropolymerization reactions, an ab initio study of the influence of an intense electric field (lo9 V m-') on the dipole moment and total atomic charges of HCN, CH,CN, CH,CHCN, CHgC (CN) 2 and CH,CHCCH has been developed at the STO-3G, 3-2 1 G and 6-3 lG* levels. The calculated polarizabilities of the three vinylic molecules are high, the induced dipole moment being 10% of the permanent one. The decrease of the atomic charge observed on the vinylic CH2 group is insuffkient for it to be solely responsible for the increase in its electrophilic character.
Fichier principal
Vignette du fichier
Chem_Phys_Lett1988.pdf (611.97 Ko) Télécharger le fichier
Origine : Accord explicite pour ce dépôt

Dates et versions

hal-01949750 , version 1 (04-01-2021)

Identifiants

Citer

Genevikve Hennico, Joseph Delhalle, Michèle Raynaud, Cécile Reynaud, Yves Ellinger. An ab initio study of the electric field influence on the electron distribution of H-CN, CH3,-CN, CH2,=CH-CN, and CH2=C-(CN)2. Chemical Physics Letters, 1988, ⟨10.1016/0009-2614(88)87356-1⟩. ⟨hal-01949750⟩
32 Consultations
80 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More