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Journal articles
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.
https://hal.archives-ouvertes.fr/hal-01949750
Contributor : Michèle Raynaud <>
Submitted on : Monday, January 4, 2021 - 5:20:29 PM
Last modification on : Sunday, January 10, 2021 - 11:10:13 PM
Contributor : Michèle Raynaud <>
Submitted on : Monday, January 4, 2021 - 5:20:29 PM
Last modification on : Sunday, January 10, 2021 - 11:10:13 PM
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Chem_Phys_Lett1988.pdf
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