PCILO conformational energy calculations on model polyacrylonitrile molecules

The quantum chemical method perturbative configuration interaction using localized orbitals (PCILO) is applied to models for polyacrylonitrile molecules. Calculations of conformational energies were carried out on 2,4-dicyanopentane. The values and the positions of the energy minima are determined and discussed in terms of Coulombic interactions due to conformation dependent side group charges and interactions between hydrogen atoms and lone pairs or π-orbitals.