Theoretical tailoring of electrically conducting polymers: Some new results

A brief account of the various routes currently pursued to tailor novel electrically conducting polymers is given. Using these routes, the results of the investigation of the electronic structure and conduction properties of polythiazoles and the nitrogen- and oxygen-containing analogues of polyisonaphthothiophene (PINTP) obtained on the basis of the ab initio Hartree-Fock crystal orbital method are reported. Our results show that the simultaneous presence of both nitrogen and sulphur within a single ring in polythiazoles makes the latter less conducting than polythiophene. In the case of nitrogen- and oxygen-containing analogues of polyisonaphthothiophene, on the other hand, our results predict the nitrogen analogue polyisonaphthopyrrole (PINPY) to be less conducting and the oxygen-containing analogue polyisonaphthofuran (PINFU) more conducting than PINTP in their intrinsic state.