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.
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Twenty five years of promoting diversity in physics
25-27 October 2004, Tagbilaran City, Bohol