In silico architecturing of novel hetero-aromatic bicyclic copolymers using particle swarm optimization algorithm

摘要

Using the abinitio Hartree Fock crystal orbital band structure results of thehomopolymers, viz., polypyrrolo[3,4-C]pyrrole,polythieno[3,4-C]thiophene and polyfurano[3,4-C]furan, the electronicproperties of their novel binary and ternary copolymers have been investigatedusing particle swarm optimization algorithm in combination with simple negativefactor counting and inverse iteration method. The in silico architecturing of each copolymer has efficiently returnedoptimal composition corresponding to the lowest band gap and maximum delocalizedconfiguration. The nature of the hetero-atom is found to predominantlyinfluence the electronic properties of the copolymers. Moreover, the componentwith lowest ionization potential is found to be present maximally in theoptimum solutions of the respective copolymers. The fused bicyclic copolymersare predicted to be better intrinsic conductors than their constituenthomopolymers due to the enhanced delocalization and quinoidal character inthese systems.