We present a theoretical investigation for four novel designed star-shaped BODIPY end-capped truxene derivatives with different π-conjugated bridge. The electronic structures, absorption spectra and charge transport properties of these designed molecules have been studied by means of density functional theory PBE0 and B3LYP methods. The results indicate that the HOMO-LUMO energy gap and excitation energy can be changed effectively by modifying conjugated bridge, and the absorption band range and strength also can be tuned remarkably. Fluorescence emission calculation indicates that the emission band of the molecule with thienylethylene bridge (T3TEB) will shift to red areas, so it has an important potential value in red materials. The calculated reorganization energy data show that conjugated bridge has significant effect on the charge transport ability. Among them, hole transport ability of T3TEB is outstanding and it can be applicated in hole transport and electron blocking materials, while the phenylacetylene species T3PAB can meet the requirements of the bipolar materials as its equivalent hole and electron reorganization energies.

Key words: truxene, density functional theory, BODIPY, star-shaped molecule