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

Authors

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

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

Article ID

SPP-2004-3D-04

Section

Theoretical and Computational Physics

Published

2004-10-25

How to Cite

[1]

CCH Atienza, EJ Del Rosario, RV Tabajonda, LSM Lozada, and MR Amada, Effect of dopant ions on some computed molecular properties affecting the electrical conductivity of polyaniline, Proceedings of the Samahang Pisika ng Pilipinas 22, SPP-2004-3D-04 (2004). URL: https://proceedings.spp-online.org/article/view/SPP-2004-3D-04.