Theoretical studies on polyaniline

Abstract

Theoretical predictions for various neutral and charged forms of polyaniline are presented and discussed. The MNDO semiempirical method is used to predict geometries 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 generally favorable results. The discussion emphasizes the electrochemistry of polyaniline and the structural evolution of the polymer during electrochemical oxidation and reduction.