MODELING OF MOLECULAR ORBITAL AND SOLID STATE PACKING POLYMER CALCULATIONS ON THE BI-POLARON NATURE OF CONDUCTING SENSOR POLY(P-PHENYLENE)

From the large class of poly-conjugated aromatic polymers which upon doping with electron donors or electron acceptors display metallic conductivities, poly (p-phenylene) is one of the experimentally most investigated systems. This work reports on a combined theoretical investigation of their solid state packing structure of oligomers of poly (p-phenylene). The influence of the torsion angle along the chains has been well documented as having an effect on the electronic and geometric structure of oligomers of poly (p-phenylene). A study of ionization potential, band width and energy gap was performed as a function of the torsion angle along the chains. It demonstrates the evolution of the electronic properties, which are of interest in the conducting polymer area. The coplanar conformation is obviously the ideal for the pioverlap and therefore maximum conductivity.