A Combined Experimental and Computational Study of Linear Ruthenium(II) Coordination Oligomers with End-Capping Organic Redox Sites: Insight into the Light Absorption and Charge Delocalization
文献类型：期刊论文
| 作者 | Yao, Chang-Jiang1,2; Zheng, Ren-Hui3; Nie, Hai-Jing1; Cui, Bin-Bin1,2; Shi, Qiang3; Yao, Jiannian1; Zhong, Yu-Wu1 |
| 刊名 | CHEMISTRY-A EUROPEAN JOURNAL
 |
| 出版日期 | 2013-09-09 |
| 卷号 | 19期号:37页码:12376-12387 |
| 关键词 | Coordination Oligomers Density Functional Calculations Ruthenium Triarylamines |
| ISSN号 | 0947-6539 |
| DOI | 10.1002/chem.201301319 |
| 英文摘要 | Two series of linear ruthenium coordination oligomers, [(Ntpy)Ru-n(tppz)(n-1)(tpy)](2n+) (mono-Ntpy series, n=1-3) and [(Ntpy)(2)Ru-n(tppz)(n-1)](2n+) (bis-Ntpy series, n=1-3) have been prepared, where Ntpy is the capping ligand 4-di-p-anisylamino-2,2:6,2-terpyridine, tppz is tetra-2-pyridylpyrazine, and tpy is 2,2:6,2-terpyridine. The electrochemical measurements evidence oxidation events from both the amine segments and the metal centers and reduction waves from tppz and the capping ligands. Both series complexes display much enhanced light absorption with respect to model complexes without terminal amine units. Density functional theory (DFT) calculations have been performed on both series and time-dependent DFT (TD-DFT) calculations have been performed on the bis-Ntpy-series compounds (n=1-4) to characterize their electronic structures and excited states and predict the electronic properties of long-chain polymers. Upon one-electron oxidation, the mono-Ntpy-series monoruthenium and diruthenium complexes display N+-localized transitions and metal-to-nitrogen charge-transfer (MNCT) transitions in the near-infrared (NIR) region. DFT and TD-DFT computations on the one-electron-oxidized forms of the mono-Ntpy-series compounds (n=1-4) provide insight into the nature of the MNCT transitions and the degree of charge delocalization. |
| 语种 | 英语 |
| WOS记录号 | WOS:000323731200029 |
| 出版者 | WILEY-V C H VERLAG GMBH |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/54445]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Zhong, Yu-Wu |
| 作者单位 | 1.Chinese Acad Sci, Inst Chem, CAS Key Lab Photochem, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 3.Chinese Acad Sci, Inst Chem, State Key Lab Struct Chem Unstable & Stable Speci, Beijing 100190, Peoples R China |
| 推荐引用方式 GB/T 7714 | Yao, Chang-Jiang,Zheng, Ren-Hui,Nie, Hai-Jing,et al. A Combined Experimental and Computational Study of Linear Ruthenium(II) Coordination Oligomers with End-Capping Organic Redox Sites: Insight into the Light Absorption and Charge Delocalization[J]. CHEMISTRY-A EUROPEAN JOURNAL,2013,19(37):12376-12387. |
| APA | Yao, Chang-Jiang.,Zheng, Ren-Hui.,Nie, Hai-Jing.,Cui, Bin-Bin.,Shi, Qiang.,...&Zhong, Yu-Wu.(2013).A Combined Experimental and Computational Study of Linear Ruthenium(II) Coordination Oligomers with End-Capping Organic Redox Sites: Insight into the Light Absorption and Charge Delocalization.CHEMISTRY-A EUROPEAN JOURNAL,19(37),12376-12387. |
| MLA | Yao, Chang-Jiang,et al."A Combined Experimental and Computational Study of Linear Ruthenium(II) Coordination Oligomers with End-Capping Organic Redox Sites: Insight into the Light Absorption and Charge Delocalization".CHEMISTRY-A EUROPEAN JOURNAL 19.37(2013):12376-12387. |
入库方式： OAI收割
来源：化学研究所
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