TY - JOUR
T1 - An ab initio study of the electric field influence on the electron distribution of HCN,CH3CH, CH2=CHCN and CH2=C(CN)2
AU - HENNICO, [No Value]
AU - Delhalle, Joseph
AU - RAYNAUD, [No Value]
AU - REYANUD, [No Value]
AU - ELLINGER, [No Value]
PY - 1988
Y1 - 1988
N2 - 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 (109 V m−1) on the dipole moment and total atomic charges of HCN, CH3CN, CH2CHCN, CH2C(CN)2 and CH2CHCCH has been developed at the STO-3G, 3-21G and 6-31 G* 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 insufficient for it to be solely responsible for the increase in its electrophilic character.
AB - 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 (109 V m−1) on the dipole moment and total atomic charges of HCN, CH3CN, CH2CHCN, CH2C(CN)2 and CH2CHCCH has been developed at the STO-3G, 3-21G and 6-31 G* 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 insufficient for it to be solely responsible for the increase in its electrophilic character.
U2 - 10.1016/0009-2614(88)87356-1
DO - 10.1016/0009-2614(88)87356-1
M3 - Article
SN - 0009-2614
VL - 152
SP - 207
EP - 214
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -