Scientific publications
G. Hennico* (Corresponding author)
Other affiliations: University of Namur · Laboratoire de Chimie Physique · Arbed (Luxembourg)
*
Other affiliations: Commissariat à l'Énergie Atomique et aux Énergies Alternatives · Laboratoire de Chimie Physique · CEA Paris-Saclay · Arbed (Luxembourg)
J. Delhalle
Mireille Defranceschi
Other affiliations: CEA Paris-Saclay
G. Lécayon
Other affiliations: CEA Paris-Saclay
C. Boiziau
Other affiliations: CEA Paris-Saclay
International Journal of Quantum Chemistry
Ab initio calculations of the molecular geometry and electronic structure properties (charges, dipole moment, polarizability, HOMO and LUMO energies) of acrylonitrile, CH2CHCN, cis- and trans-2-butenenitrile, CH3CHCHCN, 3-butenenitrile, CH2CHCH2CN, and 2-methyl-2-propenenitrile, CH2C(CH3)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.
