Applications of the Molecular Simulation in Designing of Organic LEDs Polymers

Tong LIN; Qing-guo HE; Feng-lian BAI

doi:10.14028/j.cnki.1003-3726.2000.03.009

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Applications of the Molecular Simulation in Designing of Organic LEDs Polymers

更新时间：2022-09-18

- Applications of the Molecular Simulation in Designing of Organic LEDs Polymers
- Polymer Bulletin Vol. 13, Issue 3, Pages: 61-68(2000)
- 作者机构：
  
  中国科学院化学所，北京100080
- 作者简介：
- 基金信息：
- DOI：10.14028/j.cnki.1003-3726.2000.03.009
  CLC：
- Published：2000-09，
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Tong LIN, Qing-guo HE, Feng-lian BAI. Applications of the Molecular Simulation in Designing of Organic LEDs Polymers. [J]. Polymer Bulletin 13(3):61-68(2000)
DOI：

Tong LIN, Qing-guo HE, Feng-lian BAI. Applications of the Molecular Simulation in Designing of Organic LEDs Polymers. [J]. Polymer Bulletin 13(3):61-68(2000) DOI： 10.14028/j.cnki.1003-3726.2000.03.009.

摘要

对聚合物分子模拟理论和一种较为精确的聚合物模拟方法-VEH 方法进行了简要的介绍。分子模拟计算的结果如能量结构、前线轨道能级、能带结构、跃迁能等与电致发光相关的测定指标如导电性、氧化还原电位、光电子能谱、吸收与发射光谱、光氧化性、热稳定性相关联。并讨论了分子模拟辅助电致发光新材料设计上的应用。

Abstract

In this report

we simply introduce the macromolecular simulation theories and a precise simulation method-VEH method. The calculation result such as energy structure

frontier orbital energy level

energy bond and transition energy etc are correlated with the experimental determination such as conductivity

redox potential

UPS spectra

UV/VIS absorption and emission spectra photo-and thermo-stability

which are related to the properties of organic LEDs materials. The design method of new organic LEDs materials aided by molecular simulation is given and discussed.

关键词

量子化学模拟理论模拟有机电致发光材料聚合物电致发光材料

Keywords

Quantum chemistry simulationTheoretical simulationOrganic LEDs materialsPolymer LEDs materials

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