Citation: LIU Xiao-Jun, LIN Tao, CAI Xin-Chen, GAO Shao-Wei, YANG Lei, MA Rui, ZHANG Jin-Yue. State-Specific (Linear-Response)-Polarizable Continuum Models/ Time-Dependent Density Functional Theory Study on the Absorption and Emission Spectra of an Organic Fluorescent Emitter[J]. Acta Physico-Chimica Sinica, ;2012, 28(06): 1329-1336. doi: 10.3866/PKU.WHXB201204193 shu

State-Specific (Linear-Response)-Polarizable Continuum Models/ Time-Dependent Density Functional Theory Study on the Absorption and Emission Spectra of an Organic Fluorescent Emitter

LIU Xiao-Jun ^1,2, ,
LIN Tao ¹ ,
CAI Xin-Chen ¹ ,
GAO Shao-Wei ¹ ,
YANG Lei ¹ ,
MA Rui ¹ ,
ZHANG Jin-Yue ¹

1.
1. Key Laboratory of Luminescence and Optical Information, Ministry of Education, Institute of Optoelectronic Technology, Beijing Jiaotong University, Beijing 100044, P. R. China;
2. Key Laboratory of Photochemical Conversion and Optoelectronic Materials, Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Beijing 100190, P. R. China

Received Date: 31 January 2012
Available Online: 19 April 2012
Fund Project: 国家自然科学基金(21003009) (21003009) 北京交通大学基金(2009JBZ019-4, 本科生创新实验项目) (2009JBZ019-4, 本科生创新实验项目)

3-(dicyanomethylene)-5,5-dimethyl-1-(3-[9-(2-ethyl-hexyl)-carbazol]-vinyl) cyclohexene (DCDHCC) is one of a series of organic dyes with od 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 analo us emitters.
- Time-dependent density functional theory,
- State-specific polarizable continuum model,
- UV-Vis spectrum,
- Global hybrid,
- Linear-response polarizable continuum model
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