J-TYPE DIPOLE STACKING AND STRONG π-π INTERACTIONS IN THE CRYSTALS OF DISTYRYLBENZENE DERIVATIVES: THE CRYSTAL STRUCTURES, HIGH LUMINESCENCE PROPERTIES AND PREDICTION OF HIGH MOBILITY

The crystal structures of three analogs of trans-DPDSB (2,5-diphenyl-1,4-distyrylbenzene with two trans double bonds) are very similar to that of rubrene, which have face-to-face molecular packing mode with relative displacement along the molecular long axis. The very strong intermolecular π-π interactions enable the crystal to have the potential of high charge-carrier mobility predicted by the theoretical calculations. Most important, the crystals of these materials have very high photoluminescence (PL) efficiency of about 50% due to the J-type dipole stacking, which is different from the crystal of rubrene. The crystal structures give the prediction of combining both high luminescence and high mobility in one crystal by constructing J-type dipole stacking with strong π-π interactions.