Издательство СО РАН

Издательство СО РАН

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Поиск по журналу

Журнал структурной химии

2015 год, номер 3

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. Tong, Z. Jin, Y.-W. Lin
Huizhou University, Huizhou, P. R. China
typ2469@163.com
Ключевые слова: Zn(II) chelate complex, 2-(1H-benzo[d]imidazol-2-yl)-4-bromophenol, theoretical calculation, electronic structure, LLCT, TDDFT, DOS/PDOS
Страницы: 436-443
Подраздел: ТЕОРИЯ СТРОЕНИЯ МОЛЕКУЛ И ХИМИЧЕСКОЙ СВЯЗИ

Аннотация

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.

DOI: 10.15372/JSC20150302