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| 局域和长程杂化密度泛函研究推拉结构有机发光分子 | |
| 引用本文： | 刘小君,王宁,程浩. 局域和长程杂化密度泛函研究推拉结构有机发光分子[J]. 物理化学学报, 2011, 27(7): 1640-1646. DOI: 10.3866/PKU.WHXB20110718 |
| 作者姓名： | 刘小君 王宁 程浩 |
| 作者单位： | Key Laboratory of Luminescence and Optical Information, Ministry of Education, Beijing Jiaotong University, Beijing 100044, P. R. China |
| 基金项目： | China.国家自然科学基金，北京交通大学，北京分子科学国家实验室经费资助 |
| 摘 要： | 用含时密度泛函方法研究了具有推拉结构的有机发光材料3-(二氰亚甲基)-5,5-二甲基-1-(4-[9-咔唑基]-苯乙烯基)环己烯(DCDCC)的吸收和荧光光谱, 并考虑了溶剂效应. 通过与实验光谱的比较, 重点评价了包括局域和长程在内的8种交换泛函. 结果表明泛函的选择对结果的可靠性至关重要, 在密度泛函和含时密度泛函理论框架下, 包含44% Hartree Fock交换泛函的BMK杂化函数联同连续极化模型和中等大小的基组最适合研究DCDCC分子的光谱性质. 此外, 尽管DCDCC分子内电荷转移并没有强致发出双荧光, 但仍然可以用平面分子内电荷转移和扭转分子内电荷转移模型解释DCDCC激发态的结构. BMK泛函计算的结果表明DCDCC的激发态结构支持平面分子内电荷转移模型. |
| 关 键 词： | 长程杂化泛函 局域杂化泛函 含时密度泛函理论 分子内电荷转移 |
| 收稿时间： | 2011-03-21 |
| 修稿时间： | 2011-05-25 |
Local and Long-Range Hybrid Density Functional Study on an Organic Light-Emitting Molecule with Pull-Push Structure |
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| LIU Xiao-Jun,WANG Ning,CHENG Hao. Local and Long-Range Hybrid Density Functional Study on an Organic Light-Emitting Molecule with Pull-Push Structure[J]. Acta Physico-Chimica Sinica, 2011, 27(7): 1640-1646. DOI: 10.3866/PKU.WHXB20110718 | |
| Authors: | LIU Xiao-Jun WANG Ning CHENG Hao |
| Affiliation: | Key Laboratory of Luminescence and Optical Information, Ministry of Education, Beijing Jiaotong University, Beijing 100044, P. R. China |
| Abstract: | The absorption and fluorescence spectra of 3-(dicyanomethylene)-5,5-dimethyl-1-(4-[9- carbazol]-styryl)cyclohexene(DCDCC),an organic light emitting material with pull-push structure,were investigated using a time-dependent density functional theory(TD-DFT) approach and bulk solvent effects were taken into account.The performance of eight exchange-correlation functionals including both local and long-range hybrids was assessed by comparing the calculated electron transition energies to experimental observati... |
| Keywords: | Long-range hybrid Local hybrid Time-dependent density functional theory Intramolecular charge transfer |
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