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Preliminary theoretical study of acrylonitrile and its methyl derivatives as monomers for cathodic electropolymerization
Author(s) -
Hennico G.,
Delhalle J.,
Younang E.,
Defranceschi M.,
Lecayon G.,
Boiziau C.
Publication year - 1991
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560400846
Subject(s) - acrylonitrile , polarizability , chemistry , monomer , molecule , ab initio , dipole , electrochemistry , molecular orbital , computational chemistry , homo/lumo , polymerization , organic chemistry , polymer , electrode , copolymer
Ab initio calculations of the molecular geometry and electronic structure properties (charges, dipole moment, polarizability, HOMO and LUMO energies) of acrylonitrile, CH 2 CHCN, cis ‐ and trans ‐2‐butenenitrile, CH 3 CHCHCN, 3‐butenenitrile, CH 2 CHCH 2 CN, and 2‐methyl‐2‐propenenitrile, CH 2 C(CH 3 )CN are obtained at the 3‐21G level. Results on three anionic derivatives of these molecules obtained at the 3‐21+G level are also reported. Properties of the molecules in their isolated states are considered as a preliminary basis to compare initial steps of bulk and surface polymerization of vinylic monomers by electrochemistry under cathodic polarization.