Quantum chemical exploration of polymerized forms of polycyclic aromatic hydrocarbons: D6h tetramer and polymer of coronene

Abstract The existence of new forms of polymerized coronene has been predicted by quantum chemical calculations. We optimized two [18] -di-coronenes in a D6h-capsule-form with eighteen CC-bonds on perimeters and with two benzene-rings on the central axis and obtained [18] , [6] , [18] -tetra-coronene in a D6h-tube-form with six CC-bonds connecting the two central benzene-rings. Furthermore, [18] , [6] -poly-coronene in a D6h-tube-form was produced by repeatedly connecting the central benzene rings of the tetramers. The high energy barriers around the polymerized coronenes suggest their sufficiently high kinetic stability.