Synthesis, crystal structure, and prediction of hole mobilities of 2,7′-ethylenebis(8-hydroxyquinoline)

被引：24

作者：

Zeng, He-Ping ^{[1
]}

OuYang, Xin-Hua ^{[1
]}

Wang, Ting-Ting ^{[1
]}

Yuan, Guo-Zan ^{[1
]}

Zhang, Guang-Hui ^{[1
]}

Zhang, Xin-min ^{[1
]}

机构：

[1] S China Univ Technol, Inst Funct Mol, Guangzhou 510641, Peoples R China

来源：

CRYSTAL GROWTH & DESIGN | 2006年 / 6卷 / 07期

关键词：

D O I：

10.1021/cg060197s

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A novel bis(8-hydroxyquinoline) compound based on formylquinolinol has been synthesized and characterized by X-ray single-crystal diffraction, IR, UV, H-1 NMR, MS, and elemental analysis. It is reported that the formylation of 8-hydroxyquinoline gives substitution at the 7-position by X-ray structure analysis. In comparison with the spectrum for 8-hydroxyquinoline, the fluorescence spectrum of this novel bis( 8-hydroxyquinoline) species shows a red shift. The optimized geometrical structures of the neutral and cationic states on 2,7'-ethylenebis(8-hydroxyquinoline) were optimized at the DFT B3LYP/cc-pvdz level. The results are in good agreement with the reference and experimental values. The hole mobility of 2,7'-ethylenebis( 8-hydroxyquinoline) has been predicted by the reorganization energy and electron-transfer coupling matrix elements using quantum mechanics (QM), and the value is 1.612 cm(2)/(V s).

引用

页码：1697 / 1702

页数：6

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