An ab initio study of the electric field influence on the electron distribution of HCN, CH3CN, CH2CHCN, and CH2C(CN)2

Geneviève Hennico; Joseph Delhalle; Michèle Raynaud; Cécile Reynaud; Yves Ellinger

doi:10.1016/0009-2614(88)87356-1

An ab initio study of the electric field influence on the electron distribution of HCN, CH₃CN, CH₂CHCN, and CH₂C(CN)₂

Geneviève Hennico
, Joseph Delhalle
, Michèle Raynaud
, Cécile Reynaud
, Yves Ellinger

UNamur
Institut Pierre Simon Laplace, CNRS and CEA
PSL research University & IPSL

Research output: Contribution to journal › Article › peer-review

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 (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.

Original language	English
Pages (from-to)	207-214
Number of pages	8
Journal	Chemical Physics Letters
Volume	152
Issue number	2-3
DOIs	https://doi.org/10.1016/0009-2614(88)87356-1
Publication status	Published - 11 Nov 1988
Externally published	Yes

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title = "An ab initio study of the electric field influence on the electron distribution of HCN, CH3CN, CH2CHCN, and CH2C(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 (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.",

author = "Genevi{\`e}ve Hennico and Joseph Delhalle and Mich{\`e}le Raynaud and C{\'e}cile Reynaud and Yves Ellinger",

year = "1988",

month = nov,

day = "11",

doi = "10.1016/0009-2614(88)87356-1",

language = "English",

volume = "152",

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journal = "Chemical Physics Letters",

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TY - JOUR

T1 - An ab initio study of the electric field influence on the electron distribution of HCN, CH3CN, CH2CHCN, and CH2C(CN)2

AU - Hennico, Geneviève

AU - Delhalle, Joseph

AU - Raynaud, Michèle

AU - Reynaud, Cécile

AU - Ellinger, Yves

PY - 1988/11/11

Y1 - 1988/11/11

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

AN - SCOPUS:0042652199

SN - 0009-2614

VL - 152

SP - 207

EP - 214

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 2-3

ER -

An ab initio study of the electric field influence on the electron distribution of HCN, CH3CN, CH2CHCN, and CH2C(CN)2

Abstract

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An ab initio study of the electric field influence on the electron distribution of HCN, CH₃CN, CH₂CHCN, and CH₂C(CN)₂