Polymers and oligomers derived from pyrrole and N-hydroxymethylpyrrole: A theoretical analysis of the structural and electronic properties

This work reports a theoretical investigation about the structural and electronic properties of polymers constituted by pyrrole and N-hydroxymethylpyrrole in both neutral and p-doped states. Ab initio quantum mechanical calculations were performed on neutral and positively charged oligomers to evaluate the bond length alternation pattern in the π-system, the molecular conformation, the π–π* transition energies and the ionization potential. Results, which have been extrapolated to infinite polymer chains, allow analyze the influence of N-hydroxyalkylation of polypyrrole on these properties.