THE POLARON LATTICE AND THE MECHANISM OF CONDUCTION FOR DOPED POLYANILINE

Quantum-chemical calculations are used to investigate the electronic structure of polyaniline. Ab initio MO calculations are reported for the monomers of polyaniline and of the proton-doped material. The best model for the latter employs the triplet state of the diprotonated monomer; the unpaired electrons are essentially localized on the nitrogens. The monomer model was incorporated into semi-empirical band structure calculations for doped polyaniline; excellent agreement is obtained between its predicted and its experimental absorption spectrum.