The photophysical properties of a series of multifunctional compounds applied in organic light-emitting diode (OLED) materials have been studied by quantum chenmistry.These compounds have been integrated by an electron and hole transporting component as well as an emitting component into the donor-π-acceptor (D-π-A)structures.To reveal the relationship between the structuresand properties of these multifunctional electroluminescent materials,the ground-and excited-state geometries were optimized at the B3LYP/6-31G(d),HF/6-31G(d),and CIS/6-3 IG(d) levels,respectively.The ionization potentials and electron affinities were computed.The mobilities of hole and electron in these compounds were studied computationally based on the Marcus electron transfer theory.The mnaximum absorption and emission wavelengths of compounds 1-4 were calculated by time-dependent density functional theory method.As a result of these calculations.