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

Authors

Crisita Carmen H. Atienza ⋅ PH Institute of Chemistry, University of the Philippines Los Baños
Ernesto J. Del Rosario ⋅ PH Institute of Chemistry, University of the Philippines Los Baños
Rowel V. Tabajonda ⋅ PH Institute of Mathematical Sciences and Physics, University of the Philippines Los Baños
Lou Serafin M. Lozada ⋅ PH Institute of Mathematical Sciences and Physics, University of the Philippines Los Baños
Maricon R. Amada ⋅ PH Institute of Mathematical Sciences and Physics, University of the Philippines Los Baños

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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Published

2004-10-25

Issue

2004: Proceedings of the 22nd Samahang Pisika ng Pilipinas Physics Congress

Section

Theoretical and Computational Physics

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How to Cite

[1]

Effect of dopant ions on some computed molecular properties affecting the electrical conductivity of polyaniline, Proceedings of the Samahang Pisika ng Pilipinas 22, (2004). URL: https://proceedings.spp-online.org/article/view/SPP-2004-3D-04.