[en] Mes₂B[p-4,4'-biphenyl-Nph(1-naphthyl)] (BNPB) is a new light-emitting materials being capable of transporting both holes and electrons. In this work, a series of new compounds whose structures were similar to that of BNPB, were designed and calculated. The total energies, HOMO and LUMO energies, the ionization potential (I _p) and electron affinity (E _a) of these compounds in neutral, cationic and anionic states were obtained based on the optimized geometrical structures. The absorption spectrum of these compounds have been also calculated by TD-DFT(B3LYP) methods with 6-31G(d) basis set. The calculation indicated that all of compounds 1-5 are multifunctional materials as well as BNPB, the I _p and E _a of compounds 1-5 with electron donating substituents decrease while those of compounds 1-5 with electron withdrawing substituents increase. The different bands of absorption can be obtained by changing the substituents in the benzene rings connected with both nitrogen atom and boron atom