Том 56, № 3 ЖУРНАЛ СТРУКТУРНОЙ ХИМИИ Май – июнь UDC 541.6:547.13:546.47 ELECTRONIC STRUCTURE, CHARGE TRANSFER CHARACTER AND SPECTROSCOPIC PROPERTY OF ELECTROLUMINESCENT/PHOTOLUMINESCENT [ZnL2] (HL = 2-(1H-BENZO[d]IMIDAZOL-2-YL)-4-BROMOPHENOL) STUDIED BY DENSITY FUNCTIONAL THEORY Y.-P. Tong1, Z. Jin1, Y.-W. Lin2 1Department of Chemical Engineering, Huizhou University, Huizhou, P. R. China 2 E-mail: typ2469@163.com Department of Life Science, Huizhou University, Huizhou, P. R. China Received May, 17, 2014 In this paper the DFT-/TDDFT-based theoretical calculation results of the electroluminescence/photoluminescence zinc(II) chelate complex [ZnL2] are presented, including the molecular geometry, electronic structure, charge transfer character of absorption and emission, effect of the Br group on the absorption/emission property and colors. <...> The charge transfer character of Uv-vis absorptions, and the nature of electroluminescence/photoluminescence are all due to the π → π* ligand-to-ligand charge transfer transition (LLCT). <...> The significant effect of the substituted Br group on the absorption/emission property and colors, and the Zn ligand bonding property of the main ionic interaction are analyzed and discussed in detail based on PDOS/OPDOS and the Mulliken population analyses. <...> It is concluded that the introduction of substituted groups should significantly affects the electroluminescence/photoluminescence metal chelate complexes, with their absorption/emission property and colors being tuned. <...> INTRODUCTION The emitting transition metal complexes are currently of great research interest. <...> The heterocycles with such ligands and the zinc(II) close-shell structure ensure that the ligand-centered states are properly located in energy, and therefore are responsible for the charge transfer of the relevant photophysical process. <...> Some of these zinc-based molecular systems make use of the variations of heterocycles such as imidazole, thiazole, and oxazole, aimed at adjusting the cores of emitting complexes [ 4, 8 ]. © Tong Y.-P., Jin Z., Lin Y.-W., 2015 С. 436 – 443 ЖУРНАЛ СТРУКТУРНОЙ ХИМИИ. 2015. <...> Т. 56, № 3 437 Another strategy for modulating the emission of OLED emitting materials is to introduce a functional group to shift energy levels of molecular orbitals (MOs) relevant to the emission or to make an orbital level localized <...>