Theoretical study on a multifunctional electroluminescent molecule Mes2B[p-4,4′-biphenyl-Nph(1-naphthyl)]

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 (Ip) and electron affinity (Ea) 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 Ip and Ea 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.