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

Authors

  • Carmelo E. Briones ⋅ PH Institute of Chemistry, University of the Philippines Los Baños
  • Angelica E. Orais ⋅ PH Institute of Chemistry, University of the Philippines Los Baños
  • 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
  • Michelle V. Martin ⋅ PH Institute of Chemistry, University of the Philippines Los Baños
  • Meredith Anne C. Sotto ⋅ PH 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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Published

2006-10-25

Issue

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

Section

Materials Science

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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, in Proceedings of the 24th Samahang Pisika ng Pilipinas National Physics Congress (Philippines, 2006), SPP-2006-2B-04. URL: https://proceedings.spp-online.org/article/view/SPP-2006-2B-04
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