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

Zn(II) chelate complex 2-(1H-benzo[d]imidazol-2-yl)-4-bromophenol theoretical calculation electronic structure LLCT TDDFT DOS/PDOS.

РЕНТГЕНОВСКИЕ СПЕКТРЫ И ЗАРЯДОВЫЕ СОСТОЯНИЯ КАТИОНОВ В НАНОСТРУКТУРИРОВАННЫХ МАНГАНИТАХ La0,5Ca0,5MnO3 И Nd0,5Sr0,5MnO3, ПЛЕНКИ ТВЕРДОГО РАСТВОРА PdxCe1–xO2 КАК МОДЕЛЬНЫЙ ОБЪЕКТ ДЛЯ ИЗУЧЕНИЯ ХИМИИ ПОВЕРХНОСТИ КАТАЛИЗАТОРОВ Pd/CeO2 МЕТОДОМ РФЭС, ...

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. <...> As far as zinc(II) complexes of N,O-donor phenol ligands are concerned, the number of compounds that emit efficiently in solid at room temperature has greatly increased over the past decade [ 9—11]. <...> The uses of N,O-donor phenol ligands, such as 8-hydroxyquinoline [ 1, 12 ], 2-(2-hydroxyphenyl)benzimidazole [ 4 ], 2-(2-hydroxyphenyl)benzothiazole [ 4 ], and 2-(2-hydroxyphenyl)benzoxazole [ 4 ] have proved to be a successful strategy for strong OLED luminescent materials. <...> 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 <...>

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