Theoretical design of light-emitting polymers - Substitution effects of excited state ordering of polydiacetylene and polyacetylene
文献类型：期刊论文
| 作者 | Chen, Liping; Hou, Xinjuan; Zhu, Lingyun; Yin, Shiwei; Shuai, Z. |
| 刊名 | JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
 |
| 出版日期 | 2006 |
| 卷号 | 5页码:391-400 |
| 关键词 | Organic Light-emitting Diodes Correlated Electron Calculations Excited States Structures Molecular Design |
| ISSN号 | 0219-6336 |
| 英文摘要 | The excited states structure, essential in determining the light-emitting properties, in a correlated electron system behaves differently from the one-electron system. Previous investigations show that upon proper chemical substitution, the non-emissive polyacetylene (PA) can be designed to be strongly light-emitting materials. On the basis of the correlated quantum chemical calculations within the INDO/EOM-CCSD approach, we systematically studied both the pristine and substituted polydiacetylene (PDA) about the low-lying excited states orderings. PDA possesses high mobility, but it is non-emissive. We predict that it is impossible to cause PDA to be light-emitting. From these numerical results, we propose a simple and practical rule to design conjugated light-emitting polymers, which require only a molecular orbital calculation instead of sophisticated correlated calculations. This rule is derived from physical pictures of correlated electron model, and is found to be in agreement with the existing experiments for various substituted PA and poly (p-phenylenebutadiynylene) (PPPB). |
| 语种 | 英语 |
| WOS记录号 | WOS:000240319000009 |
| 出版者 | WORLD SCIENTIFIC PUBL CO PTE LTD |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/59607]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Shuai, Z. |
| 作者单位 | Chinese Acad Sci, Inst Chem, Key Lab Organ Solids, Beijing Natl Lab Mol Sci, Beijing 100080, Peoples R China |
| 推荐引用方式 GB/T 7714 | Chen, Liping,Hou, Xinjuan,Zhu, Lingyun,et al. Theoretical design of light-emitting polymers - Substitution effects of excited state ordering of polydiacetylene and polyacetylene[J]. JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY,2006,5:391-400. |
| APA | Chen, Liping,Hou, Xinjuan,Zhu, Lingyun,Yin, Shiwei,&Shuai, Z..(2006).Theoretical design of light-emitting polymers - Substitution effects of excited state ordering of polydiacetylene and polyacetylene.JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY,5,391-400. |
| MLA | Chen, Liping,et al."Theoretical design of light-emitting polymers - Substitution effects of excited state ordering of polydiacetylene and polyacetylene".JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY 5(2006):391-400. |
入库方式： OAI收割
来源：化学研究所
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