On the optical properties of thiophene oligomers: configuration interaction study on their ground (S-0) and first singlet excited (S-1) states
文献类型：期刊论文
| 作者 | Liu, FY; Zuo, P; Meng, LP; Zheng, SJJ |
| 刊名 | JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
 |
| 出版日期 | 2005-08-01 |
| 卷号 | 726期号:1-3页码:161-169 |
| 关键词 | Oligothiophenes Conformation Excited State Optical Property |
| ISSN号 | 0166-1280 |
| DOI | 10.1016/j.theochem.2005.12.033 |
| 英文摘要 | In this paper, oligothiophenes (thiophene)(n) (n=2-7) were optimized by using Hartree-Fock and restricted configuration interaction/singles (CIS) for their ground states (S-0) and first singlet excited states (S-1) geometries. This was followed by conformational and optical properties investigations using ab initio method in combination with CIS, TD-B3LYP and ZINDO approaches. It is found that bithiophene (BTP) and terthiophene (TTP) are nonplanar in the So states, whereas they almost reach planarity in the S, states. The geometry relaxation after excitation contribute much to the Stokes shift observed in their absorption and emission spectra. The global potential energy surface (PES) studies show BTP and TTP have high inter-ring trosional flexibilities, in both the ground-states (S-0) and first excited-states (S-1); the cis-conformers should have evident contribution to the absorption and emission spectra of BTP and TTP molecules. These conclusions are also applicable to larger oligomers by a basic study extended to (thiophene)(n) (n = 4-7). (c) 2005 Elsevier B.V. All rights reserved. |
| 语种 | 英语 |
| WOS记录号 | WOS:000231275600021 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/56601]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Zheng, SJJ |
| 作者单位 | 1.Hebei Normal Univ, Open Lab Computat Quantum Chem, Hebei 050091, Peoples R China 2.Beijing Inst 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. On the optical properties of thiophene oligomers: configuration interaction study on their ground (S-0) and first singlet excited (S-1) states[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,2005,726(1-3):161-169. |
| APA | Liu, FY,Zuo, P,Meng, LP,&Zheng, SJJ.(2005).On the optical properties of thiophene oligomers: configuration interaction study on their ground (S-0) and first singlet excited (S-1) states.JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,726(1-3),161-169. |
| MLA | Liu, FY,et al."On the optical properties of thiophene oligomers: configuration interaction study on their ground (S-0) and first singlet excited (S-1) states".JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 726.1-3(2005):161-169. |
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来源：化学研究所
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