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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

Abstract : 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.
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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, Elsevier, 1988, ⟨10.1016/0009-2614(88)87356-1⟩. ⟨hal-01949750⟩

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