| 三芴及螺旋三芴等衍生物的吸收和发光性质的理论研究 |
| |
| 引用本文： | 王继芬,封继康,任爱民,杨丽.三芴及螺旋三芴等衍生物的吸收和发光性质的理论研究[J].中国化学,2005,23(12):1618-1624. |
| |
| 作者姓名： | 王继芬 封继康 任爱民 杨丽 |
| |
| 作者单位： | [1]State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun, Jilin 130023, China [2]Department of Environmental Engineering, Shanghai Second Polytechnic University, Shanghai 201209, China [3]College of Chemistry, Jilin University, Changchun, Jilin 130023, China |
| |
| 基金项目： | Project supported by the Major State Basis Research Development Program （No. 2002CB613406） and the National Natural Science Foundation of China and the Key Laboratory for Supramolecular Structure and Material of Jilin University and Key-construction Learning Subject of Shanghai （No. P1701）. |
| |
| 摘 要： | The structures, ionization potentials （IP）, electron affinities （EA） and HOMO-LUMO gaps （AEH.L） of the terfluorene oligomers were studied by the density functional theory with B3LYP functional. The characters of the front orbitals were analyzed on the basis of the ground structure. The vertical excitation energies Ev and the maximal absorption wavelengths λabs of a series of ter（9,9-diarylfluorene） compounds were studied employing the time dependent density functional theory （TD-DFT） and ZINDO. The calculated maximal absorption wavelengths by both methods are in good agreement with the experimental data. The results show that the differences between terfluorene hh and ter（9,9-diarylfluorene） derivatives are slight in the structures and the electronic states except that there is the spiroconjugation in the latter. The spiroconjugation made these derivatives far from optimization in terms of stability. Excited structure of hh was calculated to be compared with the ground structure, which indicats that it has strong coplanar tendency of aromatic ring with the neighbour in the excited state. Consequently, they are good blue emitting materials with promising thermal stability.
|
| 关 键 词： | 三氟化物 吸收系数 散发性能 分子结构 |
| 收稿时间： | 2004-10-10 |
| 修稿时间： | 2004-10-102005-08-24 |
Theoretical Studies of the Structure,Absorption and Emission Properties of Terfluorene and Ter(9,9‐diarylfluorene) Derivatives |
| |
| WANG Ji-Fen, FENG Ji-Kang, REN Ai-Men, YANG Li.Theoretical Studies of the Structure,Absorption and Emission Properties of Terfluorene and Ter(9,9‐diarylfluorene) Derivatives[J].Chinese Journal of Chemistry,2005,23(12):1618-1624. |
| |
| Authors: | WANG Ji-Fen FENG Ji-Kang REN Ai-Men YANG Li |
| |
| Institution: | 1.State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun, Jilin 130023, China; 2.Department of Environmental Engineering, Shanghai Second Polytechnic University, Shanghai 201209, China; 3.College of Chemistry, Jilin University, Changchun, Jilin 130023, China |
| |
| Abstract: | The structures, ionization potentials (IP), electron affinities (EA) and HOMO‐LUMO gaps (ΔEH‐L) of the terfluorene oligomers were studied by the density functional theory with B3LYP functional. The characters of the front orbitals were analyzed on the basis of the ground structure. The vertical excitation energies EV and the maximal absorption wavelengths λ abs of a series of ter(9,9‐diarylfluorene) compounds were studied employing the time dependent density functional theory (TD‐DFT) and ZINDO. The calculated maximal absorption wavelengths by both methods are in good agreement with the experimental data. The results show that the differences between terfluorene hh and ter(9,9‐diarylfluorene) derivatives are slight in the structures and the electronic states except that there is the spiroconjugation in the latter. The spiroconjugation made these derivatives far from optimization in terms of stability. Excited structure of hh was calculated to be compared with the ground structure, which indicats that it has strong coplanar tendency of aromatic ring with the neighbour in the excited state. Consequently, they are good blue emitting materials with promising thermal stability. |
| |
| Keywords: | terfluorene structure absorption emission |
| 本文献已被 维普 等数据库收录！ |
| 点击此处可从《中国化学》浏览原始摘要信息 |
| 点击此处可从《中国化学》下载免费的PDF全文 |
|
