PRELIMINARY THEORETICAL-STUDY OF ACRYLONITRILE AND ITS METHYL-DERIVATIVES AS MONOMERS FOR CATHODIC ELECTROPOLYMERIZATION

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.