Optical spectroscopy of heterocycles based on pyrrole, furan and thiophene

Recently Joshi et al synthesised a serie of nine triheterocycles based on pirrole, furan and thiophene. All the systems were chemically polymerised and oxidised with NOPF6. The experimental results indicated the presence of polarons in three of the systems that cause appreciable electrical conductivity values. In this work we present a theoretical spectroscopy study for oligomers builded with these materials. In our calculations we utilised the semi empirical AM1 method for the geometric simulation of the oligomers. Optical absorption spectra for neutral and charged systems were done by using ZINDO/S method.