Theoretical study on photophysical property of cuprous bis-phenanthroline coordination complexes
文献类型：期刊论文
| 作者 | Zou, Lu-Yi1,2; Ma, Ming-Shuo2; Zhang, Zi-Long1; Li, Hui1; Cheng, Yan-Xiang1; Ren, Ai-Min2 |
| 刊名 | ORGANIC ELECTRONICS
 |
| 出版日期 | 2012-11-01 |
| 卷号 | 13期号:11页码:2627-2638 |
| 关键词 | Density Functional Theory Electronic Structure Cuprous Bis-phenanthroline Coordination Complexes Counteranion Effects Phosphorescence Quantum Yields |
| ISSN号 | 1566-1199 |
| DOI | 10.1016/j.orgel.2012.07.027 |
| 英文摘要 | The electronic structures and photophysical properties of phenathroline ligands coordinated to Cu(I), which are substituted in the 2,9-positions with methyl, phenyl, trifluoromethyl and tert-butyl groups, has been studied by density functional theory (DFT) and time-dependent DFT (TDDFT). To investigate the role played by counteranion in these complexes, the highest occupied orbital energies (HOMO), the lowest virtual orbital energies (LUMO), Delta(H-L) (the energies difference between the HOMO and LUMO), the lowest excitation energies (E-S1), ionization potentials (IPs), electron affinities (EAs) and reorganization energies (lambda) were computed. And through the study of the geometric relaxations, d-orbital splitting and spin-orbit couplings (SOC) at their optimized So and T-1 geometries, non-radiative and radiative decay rate constants (k(nr) and k(r)) were determined, for comparing and analyzing the different size and push/pull substituents effect on the luminescence quantum yield. Considering these factors, the dtbpdmp complex with tert-butyl group in the 2,9-positions has faster k(r) and singlet-triplet intersystem crossing (ISC) but slower k(nr), which leads to its higher photoluminescent quantum efficiency as compared to the methyl-, phenyl- and trifiuoromethyl-based complexes. (C) 2012 Elsevier B.V. All rights reserved. |
| 语种 | 英语 |
| WOS记录号 | WOS:000311177700061 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/47321]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Cheng, Yan-Xiang |
| 作者单位 | 1.Chinese Acad Sci, Inst Appl Chem, State Key Lab Polymer Phys & Chem, Changchun 130022, Peoples R China 2.Jilin Univ, Inst Theoret Chem, State Key Lab Theoret & Computat Chem, Changchun 130023, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zou, Lu-Yi,Ma, Ming-Shuo,Zhang, Zi-Long,et al. Theoretical study on photophysical property of cuprous bis-phenanthroline coordination complexes[J]. ORGANIC ELECTRONICS,2012,13(11):2627-2638. |
| APA | Zou, Lu-Yi,Ma, Ming-Shuo,Zhang, Zi-Long,Li, Hui,Cheng, Yan-Xiang,&Ren, Ai-Min.(2012).Theoretical study on photophysical property of cuprous bis-phenanthroline coordination complexes.ORGANIC ELECTRONICS,13(11),2627-2638. |
| MLA | Zou, Lu-Yi,et al."Theoretical study on photophysical property of cuprous bis-phenanthroline coordination complexes".ORGANIC ELECTRONICS 13.11(2012):2627-2638. |
入库方式： OAI收割
来源：化学研究所
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