Doping of polyaniline by acid-base chemistry: density functional calculations with periodic boundary conditions.

Journal of the American Chemical Society

PubMedID: 16089461

Varela-Alvarez A, Sordo JA, Scuseria GE. Doping of polyaniline by acid-base chemistry: density functional calculations with periodic boundary conditions. J Am Chem Soc. 2005;127(32):11318-27.
Calculations with Gaussian orbitals and periodic boundary conditions using several density functionals are carried out to study the proton-doping of polyaniline. We explore previously proposed mechanisms to explain the spectacular increase of the electrical conductivity of polyaniline upon protonation. The structural and spectroscopic theoretical predictions for both polaron and bipolaron lattices agree quite well with the experimental data, and we find that the bipolaron structure is lower in energy.