物理化学学报2012，Vol.28Issue(6)：1329-1336,8.DOI:10.3866/PKU.WHXB201204193
态定(线性响应)-极化连续模型/含时密度泛函方法研究一种有机发光材料的吸收和发射光谱
State-Specific (Linear-Response)-Polarizable Continuum Models/ Time-Dependent Density Functional Theory Study on the Absorption and Emission Spectra of an Organic Fluorescent Emitter
摘要
Abstract
Ab3-(dicyanomethylene)-5,5-dimethyl-1-(3-[9-(2-ethyl-hexyl)-carbazol]-vinyl) cydohexene (DCDHCC) is one of a series of organic dyes with good emission performance in photoelectric devices.The absorption and emission spectra of DCDHCC were computed using PBE0,BMK,and M06 hybrids in the frame of time-dependent density functional theory (TDDFT) in combination with polarizable continuum models (PCMs).Linear-response (LR) and state-specific (SS) PCM approaches were used as well as 6-31G(d) and 6-31 +G(d,p)basis sets.The absorption and emission spectra were calculated in benzene,tetrahydrofuran,and acetone and compared with experimental observations.On the one hand,choice of hybrids was found to have a greater effect on the absorption spectra than the basis sets or the solvent model and BMK was established to be a suitable functional for the calculation of the absorption spectra of DCDHCC,on the other hand,the basis set used had a significant impact on the geometries of the excited states and thus the emission spectra,and the 6-31+G(d,p) basis set was necessary for the optimization of the excited states.It is envisaged that our calculations may be of assistance in the design of analogous emitters.关键词
含时密度泛函理论/态定极化连续模型/紫外-可见光谱/全局杂化/线性响应极化连续模型Key words
Time-dependent density functional theory/State-specific polarizable continuum model/UV-Vis spectrum/Global hybrid/Linear-response polarizable continuum model分类
化学化工引用本文复制引用
刘小君,林涛,蔡新晨,高少伟,杨磊,马睿,张晋悦..态定(线性响应)-极化连续模型/含时密度泛函方法研究一种有机发光材料的吸收和发射光谱[J].物理化学学报,2012,28(6):1329-1336,8.基金项目
国家自然科学基金(21003009),北京交通大学基金(2009JBZ019-4,本科生创新实验项目)及中国科学院理化技术研究所光化学转换与功能材料重点实验室基金资助 （21003009）
The project was supported by the National Natural Science Foundation of China (21003009),Beijing Jiaotong University,China (2009JBZ019-4 and Undergraduates Innovating Experimentation Project),and the Key Laboratory of Photochemical Conversion and Optoelectronic Materials,Technical Institute of Physics and Chemistry,Chinese Academy of Sciences. （21003009）
