<i>Ab initio</i> study of the electronic structure and conduction properties of polyarenemethides: A class of soliton supporting polymers

Abstract

Electronic structures and conduction properties of four members of the family of polyareneme thides have been studied using <i>ab initio</i> Hartree-Fock crystal orbital method. The calculated values of the band gap for all the polyarenemethides are found to be smaller than that of trans-polyacetylene (PA). All the polyarenemethides are predicted to be less insulating than <i>trans</i>-PA in forming highly conducting materials on doping with the electron acceptors.