Design of polymers with metallic properties: electronic structures of diborines and boron-substituted poly( p-phenylene)

Abstract

The electronic structures of boron-containing systems are studied theoretically using the ab initio molecular orbital (MO) method and the one-dimensional tight-binding self-consistent field-crystal orbital (SCF-CO) method, and are compared with the results previously reported by Tanaka et al. (Synth. Met., 20 (1987) 333). It is suggested that poly( p-2,6-diboraphenylene) could also be a candidate for showing metallic properties.