TY - JOUR
T1 - Preliminary theoretical study of acrylonitrile and its methyl derivatives as monomers for cathodic electropolymerization
AU - HENNICO, [No Value]
AU - Delhalle, Joseph
AU - YOUNANG, [No Value]
AU - DEFRANCESCHI, [No Value]
AU - LECAYON, [No Value]
AU - BOIZIAU, [No Value]
PY - 1991
Y1 - 1991
N2 - Ab initio calculations of the molecular geometry and electronic structure properties (charges, dipole moment, polarizability, HOMO and LUMO energies) of acrylonitrile, CH2=CH-C≡N, cis- and trans-2-butenenitrile, CH3-CH=CH-C≡N, 3-butenenitrile, CH2=CH-CH2-C≡N, and 2-methyl-2-propenenitrile, CH2=C(CH3)-C≡N 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.
AB - Ab initio calculations of the molecular geometry and electronic structure properties (charges, dipole moment, polarizability, HOMO and LUMO energies) of acrylonitrile, CH2=CH-C≡N, cis- and trans-2-butenenitrile, CH3-CH=CH-C≡N, 3-butenenitrile, CH2=CH-CH2-C≡N, and 2-methyl-2-propenenitrile, CH2=C(CH3)-C≡N 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.
U2 - 10.1002/qua.560400846
DO - 10.1002/qua.560400846
M3 - Article
SN - 0020-7608
VL - 25
SP - 507
EP - 526
JO - International Journal of Quantum Chemistry
JF - International Journal of Quantum Chemistry
ER -