Complexes of oligopyrrole dications with inorganic anions: a comparative theoretical HF/post-HF study

The complexes of pyrrole oligomer dications with various inorganic anions were studied using a variety of computational methods ranging from semi-empirical to density functional theory (DFT) and MP2. The geometry of the complexes and the differences in complexation energies are discussed. The differences in the stability of the complexes compare favorably to experimentally known trends of anion mobilities in polypyrrole films.