A Quantum-Mechanical Study of Oxidized Oligopyrroles

摘要

The geometry and band-gap values of oligopyrroles of increasing chain length were calculated using different semiempirical quantum-chemical methods (AM1, PM3, SAM1, INDO/1 CI). The oxidative doping results in large changes in the geometry and conductive properties of oligomers. The properties of doped polypyrrole are extrapolated from the calculated data for oligomers.