Possibilities for tuning electronic and optical properties of oligophenylenes by selected chemical influences

Abstract Using semi-empirical quantum mechanic and ab initio Hartree–Fock (HF) calculations, we investigated changes induced by doping and addition of side-atoms and groups of P2P–P6P oligophenylenes structure, electronic and optical properties. The results are compared to the existing experimental data and results of similar calculations, and the possible implications for the oligophenylenes-based materials applications have been discussed.