Single crystal growth, structural analysis and electronic band structure of a nitrogen-containing polyacene Benzo[i]benzo[6′,7′]quinoxalino[2′,3′:9,10]phenanthro[4,5-abc]phenazine

Abstract

We synthesized a nitrogen-containing polyacene Benzo[i]benzo[6′,7′]quinoxalino[2′,3′:9,10]phenanthro[4,5-abc]phenazine (BBQPP) and a prepared single crystal for X-ray diffraction. Because BBQPP was insoluble to ordinary organic solvents, we used a new “flux evaporation method” to obtain the single crystals. The crystal structure of BBQPP was determined. Its band structure was calculated by density functional theory and the one-dimensional character of the band dispersion was revealed.