物理化学学报 >> 2012, Vol. 28 >> Issue (07): 1651-1657.doi: 10.3866/PKU.WHXB201204194

理论与计算化学 上一篇    下一篇

D-π-A-π-D型萘基衍生物的电子、光谱和电荷传输性质

胡波1,2, 姚婵1,2, 王庆伟1,2, 张浩3, 于健康4,3   

  1. 1. 吉林师范大学化学学院, 吉林四平 136000;
    2. 吉林师范大学, 环境友好材料制备与应用省部共建教育部重点实验室, 吉林四平 136000;
    3. 吉林大学理论化学计算国家重点实验室, 长春 130023;
    4. 辽宁工程技术大学基础教学部应用物理与技术实验室, 辽宁葫芦岛 123000
  • 收稿日期:2011-12-30 修回日期:2012-04-19 发布日期:2012-06-07
  • 通讯作者: 胡波 E-mail:hubo97@yahoo.cn
  • 基金资助:

    吉林省教育厅“十一五”科学技术研究项目(2010142)和四平市科技发展计划(2010009)资助

Electronic, Optical and Charge Transport Properties of D-π-A-π-D Type Naphthalene-Based Derivatives

HU Bo1,2, YAO Chan1,2, WANG Qing-Wei1,2, ZHANG Hao3, YU Jian-Kang4,3   

  1. 1. Faculty of Chemistry, Jilin Normal University, Siping 136000, Jilin Province, P. R. China;
    2. Key Laboratory of Preparation and Applications of Environmental Friendly Materials of Ministry of Education, Jilin Normal University, Siping 136000, Jilin Province, P. R. China;
    3. State Key Laboratory of Theoretical and Computational Chemistry, Jilin University, Changchun 130023, P. R. China;
    4. Institute of Applied Physics and Technology, The Foundation Department of Liaoning Technical University, Huludao 123000, Liaoning Province, P. R. China
  • Received:2011-12-30 Revised:2012-04-19 Published:2012-06-07
  • Contact: HU Bo E-mail:hubo97@yahoo.cn
  • Supported by:

    The project was supported by the“11th Five-Year Plan”Science and Technology Research Funds of Jilin Province Education Department, China (2010142) and Science and Technology Plan Funds of Siping City, China (2010009).

摘要:

采用量子化学方法研究了给体-π桥-受体-π桥-给体(D-π-A-π-D)型萘基衍生物及其“CH”/N 杂原子取代衍生物的电子、光谱和电荷传输性质. 计算结果表明, 分子结构的变化引起了电子结构和能隙的变化, 进而改变了吸收和发射光谱. 其中, 衍生物的最大发射波长几乎覆盖了可见光区域(447.7-743.1 nm). 而且, 光谱的Stokes 位移较大(106.1-222.4 nm), 产生的原因在于, 与基态结构相比较, 衍生物的激发态结构中分子主干存在两个相连部分更为平面的构型. 计算结果还显示, 所有衍生物都可以作为有机电致发光二极管中的空穴传输材料.

关键词: 有机电致发光二极管, 萘, “CH”/N 取代, 电子性质, 光谱性质, 重组能

Abstract:

A luminescent donor-π-bridge-acceptor-π-bridge-donor (D-π-A-π-D) type naphthalene-based derivative and its“CH”/N substituted derivatives have been designed and their electronic, optical, and charge transport properties were investigated using quantum chemical approaches. Our calculations have shown that changes in molecular structure lead to modifications in the electronic structure, resulting in a modulation of the electronic bandgap and hence of the optical properties. Remarkably, the calculated emission spectra can nearly cover the full UV-Vis spectrum (from 447.7 to 743.1 nm). Also, large Stokes shifts were observed, ranging from 106.1 to 222.4 nm, resulting from a more planar conformation of the excited state between the two adjacent units in the molecular backbone relative to the ground state. Calculated results also showed that the designed compounds could be used as hole transport materials in organic light-emitting diodes.

Key words: Organic light-emitting diode, Naphthalene, “CH”/N substitution, Electronic property, Optical property, Reorganization energy

MSC2000: 

  • O641