Polyaniline: A theoretical study

R. R. Chance, D. S. Boudreaux, J. F. Wolf, L. W. Shacklette, R. Silbey, B. Themans, J. M. Andre, J. L. Bredas

Research output: Contribution to journalArticlepeer-review

44 Scopus citations


Theoretical predictions for various neutral and charged forms of polyaniline are presented and discussed. The MNDO semiempirical method is used to predict geometrics, which serve as input for Valence Effective Hamiltonian (VEH) calculations of the electronic band structure. The VEH calculations provide predictions for the band gaps, ionization potentials, electron affinities and redox potentials for the various forms of polyaniline. Where possible, comparison is made to experiment, with very favorable results. The discussion emphasizes the electrochemistry of polyaniline in aqueous media and the structural evolution of the polymer during electrochemical oxidation and reduction. A model is proposed for the redox behavior of polyaniline, which is consistent with experiment and VEH predictions.

Original languageEnglish (US)
Pages (from-to)105-114
Number of pages10
JournalSynthetic Metals
Issue number2-3
StatePublished - 1986
Externally publishedYes

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering
  • Metals and Alloys
  • Materials Chemistry


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