Configuration interaction study on the conformational and optical properties of excited furan oligomers
文献类型：期刊论文
| 作者 | Liu, FY; Zuo, P; Meng, LP; Zheng, SJ |
| 刊名 | JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
 |
| 出版日期 | 2005-08-01 |
| 卷号 | 726期号:1-3页码:189-196 |
| 关键词 | Oligomers Conformers Excited State Optical Property |
| ISSN号 | 0166-1280 |
| DOI | 10.1016/j.theochem.2005.03.049 |
| 英文摘要 | Conformational and optical properties of bifuran (BFU) and terfuran (TFU) in their ground states (S-0) and the first singlet excited states (S-1) were investigated by using configuration interaction/singles (CIS), TD-B3LYP and ZINDO approaches. The results show BFU and TFU have both planar and distorted stable conformers in their So states, whereas have planar structure in the S-1 states; BFU and TFU have high inter-ring torsional flexibilities in both the ground-states and the S-1 states; the cis-conformers show different optical properties compared to the trans-conformers. These results should be helpful in further research on oligofurans as molecular electronics. (c) 2005 Elsevier B.V. All rights reserved. |
| 语种 | 英语 |
| WOS记录号 | WOS:000231275600024 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/56993]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Zheng, SJ |
| 作者单位 | 1.Hebei Normal Univ, Open Lab Computat Quantum Chem, Hebei 050091, Peoples R China 2.Beijing Univ Chem Technol, Sci Fac, Beijing 100029, Peoples R China 3.Chinese Acad Sci, Inst Chem, State Key Lab Struct Chem Unstable & Stable Speci, Beijing 100080, Peoples R China |
| 推荐引用方式 GB/T 7714 | Liu, FY,Zuo, P,Meng, LP,et al. Configuration interaction study on the conformational and optical properties of excited furan oligomers[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,2005,726(1-3):189-196. |
| APA | Liu, FY,Zuo, P,Meng, LP,&Zheng, SJ.(2005).Configuration interaction study on the conformational and optical properties of excited furan oligomers.JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,726(1-3),189-196. |
| MLA | Liu, FY,et al."Configuration interaction study on the conformational and optical properties of excited furan oligomers".JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 726.1-3(2005):189-196. |
入库方式： OAI收割
来源：化学研究所
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