8-羟基喹啉锂的光电性能和 取代基效应的密度泛函理论

房晓红; 郝玉英; 许并社

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8-羟基喹啉锂的光电性能和取代基效应的密度泛函理论

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- 8-羟基喹啉锂的光电性能和取代基效应的密度泛函理论
- Theoretical Investigation on Photoelectric Properties and Substituent Effect of 8-hydroxyquinoline Lithium
- 发光学报 2010年31卷第3期页码：416-420
- 作者机构：
  
  1. 太原理工大学矿业工程学院,山西太原,030024
  2. 太原理工大学理学院,山西太原,030024
  3. 太原理工大学新材料界面科学与工程教育部重点实验室,山西太原,030024
- 作者简介：
- 基金信息：
- DOI：
  中图分类号： TN383.1;O641.121
- 纸质出版日期：2010-6-30，
  
  网络出版日期：2010-6-30，
  
  收稿日期：2009-10-20，
  
  修回日期：1900-1-2，
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房晓红, 郝玉英, 许并社. 8-羟基喹啉锂的光电性能和取代基效应的密度泛函理论[J]. 发光学报, 2010,31(3):416-420.

FANG Xiao-hong, HAO Yu-ying, XU Bing-she. Theoretical Investigation on Photoelectric Properties and Substituent Effect of 8-hydroxyquinoline Lithium[J]. Chinese Journal of Luminescence, 2010,31(3):416-420.
房晓红, 郝玉英, 许并社. 8-羟基喹啉锂的光电性能和取代基效应的密度泛函理论[J]. 发光学报, 2010,31(3):416-420. DOI：

FANG Xiao-hong, HAO Yu-ying, XU Bing-she. Theoretical Investigation on Photoelectric Properties and Substituent Effect of 8-hydroxyquinoline Lithium[J]. Chinese Journal of Luminescence, 2010,31(3):416-420. DOI：

摘要

采用密度泛函理论(DFT)较为系统地研究了给、吸电子取代基对8-羟基喹啉锂(Liq)光电性能的影响。研究结果表明:不同取代基与母体形成不同的共轭

取代基—CN、—OCH

很好地参与了整个π体系共轭

对体系性质影响较大;吸电子基—CF

、—CN、—Cl在5-位取代都使Liq的最高占据轨道(HOMO)、最低空轨道(LUMO)能级降低;给电子基—CH

、—CH

、—OCH

在5-位取代都使Liq的LUMO、HOMO升高

带隙减小

给电性越强

影响越显著;—CN在5-位取代

显著增加了Liq的电子亲和势

降低了电子重组能

使电子更易于注入和传输。与Liq及其它衍生物相比

5-CN-Liq是一种更好的电子注入和传输材料。

Abstract

In this paper

the influences of electron donating and withdrawing substituents on photoelectric properties of 8-hydroxyquinoline lithium (Liq) are systematically studied by density functional theory (DFT)

several significant research results were achieved to provide theoretical guidance for further improving the performance of Liq. The research results showed that the different substituents form different conjugate with the parent population. The substituents of —CN

—OCH

participate in the π-conjugated system properly

and have a great influence on the properties of the system. While the substituents of —CF

—CH

—Cl have the weaker conjugated effects with the system

and relatively a little influence on the properties of the system is obtained. The electron donating substituents enhance O-Li electrostatic interaction and N-Li covalency

and the electron withdrawing substituents weaken O-Li electrostatic interaction and N-Li covalency. The electron withdrawing groups of —CF

—CN

—Cl

which is attached to 5-position of Liq

make LUMO and HOMO energy level lower

but the dependence of the LUMO

HOMO and band gap on their inductive effect strength lack regularity. The —CF

—CN broadens band gap of Liq

however the —Cl leads to band gap of Liq reducing. Here

the synergistic action of conjugated effects should be included. The electron donating groups of —CH

—CH

—OCH

which is attached to 5- position of Liq

make LUMO and HOMO energy level rise and band gap contract

the stronger interaction between the substituent and the molecular orbital

the more remarkable the influence on the frontier molecular orbital. The —CN substitution at 5-position of Liq make the electron affinity significant increase

thereorganization energy decrease

so that electron injection and transport become more easy. It can be concluded that 5-CN-Liq is a kind of better electron injection and transport materials than Liq and other derivatives of Liq.

关键词

密度泛函理论8-羟基喹啉锂取代基效应光电性能

Keywords

density functional theory8-hydroxyquinoline lithiumsubstituent effectphotoelectric properties

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