A DFT study of the luminescence spectrum properties of metal Cd complex and its derivatives

The frontier molecular orbits and electronic spectrum of Cd complex 1 for [Cd2Cl4(Hbm)2] and its derivates([M2Cl4(HbmL)2],M=Zn2+,Hg2+;L=—CH3;—NH2;—CN) are calculated by CIS and TD-DFT methods at the B3LYP/6-31+G(d) level.The effects of substituting group on the EL emission peak with TD-B3LYP/6-31+[KG-*6]G(d) method were analyzed.The calculated results indicated that the luminescence originates from the electronic transition from the Cl to the M.The calculated results of the emission spectrum for Cd complex have good agreement with the experimental data.All compounds are excellent electron transporting materials,luminescence wave bands of which can be tuned by different metals and substituent on the ligand.