Effect of dopant ions on some computed molecular properties affecting the electrical conductivity of polyaniline

Abstract

Some molecular properties that affect electrical conductivity were computed using the PM 3 semi-empirical method for polyaniline emeraldine base (PAni-EB) and salts (PAni-ES); the latter included 10 inorganic and organic acid dopants. Values of the HOMO-LUMO gap for the beta orbital and experimental conductivity showed a general inverse correlation for five PAni-ES salts. For these salts the computed band width generally exhibited a direct correlation with the conductivity. The alternation of partial charges along the polymeric chain could be qualitatively correlated with conductivity.