Effect of methyl substituents on the electrical conductivity and computed molecular properties of chlorine-doped polyaniline

Authors

Carmelo E. Briones Institute of Chemistry, University of the Philippines Los Baños
Angelica E. Orais Institute of Chemistry, University of the Philippines Los Baños
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
Michelle V. Martin Institute of Chemistry, University of the Philippines Los Baños
Meredith Anne C. Sotto Institute of Mathematical Sciences and Physics, University of the Philippines Los Baños

Abstract

The HOMO-LUMO energy gap and bandwidth of HCl-doped polyaniline (PAni) and four methyl-substituted derivatives were computed and correlated with their electrical conductivity values. The PAni derivatives were poly(2-toluidine), poly(3-toluidine), poly(2,3-xylidine) and poly(2,5-xylidine). The computed α HOMO-LUMO energy gap for HCl-doped PAni and four methyl derivatives was found to correlate with electrical conductivity (linear regression coefficiect r = 0.77).

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Issue

2006: Proceedings of the 24th Samahang Pisika ng Pilipinas National Physics Congress

Article ID

SPP-2006-2B-04

Section

Materials Science

Published

2006-10-25

How to Cite

[1]

CE Briones, AE Orais, CCH Atienza, EJ del Rosario, MV Martin, and MAC Sotto, Effect of methyl substituents on the electrical conductivity and computed molecular properties of chlorine-doped polyaniline, Proceedings of the Samahang Pisika ng Pilipinas 24, SPP-2006-2B-04 (2006). URL: https://proceedings.spp-online.org/article/view/SPP-2006-2B-04.