Theoretical studies on structures and spectroscopic properties of 10-hydroxybenzo[h]quinoline zinc(II) and its derivatives substituted by cyano-groups

被引：7

作者：

Shi, He-ping ^{[1
]}

Xu, Lei ^{[1
]}

Zhang, Xiu-feng ^{[1
]}

Jiao, Li-qing ^{[1
]}

Cheng, Ying ^{[1
]}

He, Jing-yuan ^{[1
]}

Yao, Ji-xiang ^{[1
]}

Fang, Li ^{[1
]}

Dong, Chuan ^{[2
]}

机构：

[1] Shanxi Univ, Sch Chem & Chem Engn, Taiyuan 030006, Peoples R China

[2] Shanxi Univ, Ctr Environm Sci & Engineer Res, Taiyuan 030006, Peoples R China

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2010年 / 950卷 / 1-3期

基金：

中国国家自然科学基金;

关键词：

10-Hydroxybenzo[h]quinoline zinc derivative; TD-DFT; Absorption spectra; Emission spectra; DENSITY-FUNCTIONAL THEORY; ORGANIC ELECTROLUMINESCENT DEVICES; EXCITATION-ENERGIES; METAL-COMPLEXES; RESPONSE THEORY; EXCITED-STATE; SPECTRA; IMPLEMENTATION; APPROXIMATION; CONTINUUM;

D O I：

10.1016/j.theochem.2010.03.037

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The geometric structures of 10-hydroxybenzo[h]quinoline zinc [Zn(BQ)(2)] complex and its derivatives substituted by cyano-groups in the ground state and the lowest singlet excited state were optimized by B3LYP and ab initio CIS methods at LanL2DZ level, respectively. The absorption and emission spectra of these complexes were investigated by the time-dependent density functional theory (TD-DFT) level with PCM model on the basis of the optimized ground and excited states geometries, respectively. The calculated lowest-lying absorptions of all complexes were attributed to ILCT transitions mainly. The calculated emissions of complexes can be described as originated from an excited state with ILCT character mainly. The calculated results showed that the absorption and emission maximums could be tuned by changing the site of the substitutions. The Zn(BQ)(2) and its derivatives substituted by cyano-groups were potential electroluminescent materials with blue, green and yellow light emission. (C) 2010 Elsevier B.V. All rights reserved.

引用

页码：53 / 63

页数：11

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