Density functional theory study of conformational and opto-electronic properties of oligo-para-phenylenes

We present a DFT study of conformational and optoelectronic properties of the oligo-para-phenylenes from the dimer to the octamer in their neutral and doped states. Conformational analysis shows that there are no big changes in the torsional angles of the oligomers in their neutral form. When they are doped the oligomer structures are completely planar. The opto-electronic properties of the octamer lead us to suggest that this oligomer is a good model to reflect those of the parent polymer.