Study of electronic and spectroscopic properties on a newly synthesized red fluorescent material
文献类型：期刊论文
| 作者 | Liu, XJ; Ju, HD; Zhao, X; Tao, XT; Bian, WS; Jiang, MH |
| 刊名 | JOURNAL OF CHEMICAL PHYSICS
 |
| 出版日期 | 2006-05-07 |
| 卷号 | 124期号:17 |
| ISSN号 | 0021-9606 |
| DOI | 10.1063/1.2189231 |
| 英文摘要 | The ground state (S-0) and the lowest singlet excited state (S-1) of a newly synthesized red fluorescent material, 2-[3-(2-{4-[(2-Hydroxy-ethyl)-methyl-amino]-phenyl}-vinyl)-5,5-dimethyl-cyclohex-2-enylidene]-malononitrile (A31), are investigated. The S-0 and S-1 geometries are optimized at the ab initio Hartree-Fock and the singles configuration interaction (CIS) levels of theory, respectively. The CIS and semiempirical Zerner's Intermediate Neglect of Differential Overlap (ZINDO) methods provide the results for the absorption (S-0 -> S-1) and emission (S-1 -> S-0) transition energies. The Stokes shifts calculated at the CIS and ZINDO levels of theory are obtained. The absorption spectra in various solvents are calculated using the time-dependent density-functional theory method in combination with the polarized continuum model, which are in very good agreement with our experimental measurements. The solvent effects are discussed. |
| 语种 | 英语 |
| WOS记录号 | WOS:000237321700036 |
| 出版者 | AMER INST PHYSICS |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/59015]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Tao, XT |
| 作者单位 | 1.Chinese Acad Sci, Inst Chem, Beijing Natl Lab Mol Sci, State Key Lab Mol React Dynam, Beijing 100080, Peoples R China 2.Shandong Univ, State Key Lab Crystal Mat, Jinan 250100, Peoples R China |
| 推荐引用方式 GB/T 7714 | Liu, XJ,Ju, HD,Zhao, X,et al. Study of electronic and spectroscopic properties on a newly synthesized red fluorescent material[J]. JOURNAL OF CHEMICAL PHYSICS,2006,124(17). |
| APA | Liu, XJ,Ju, HD,Zhao, X,Tao, XT,Bian, WS,&Jiang, MH.(2006).Study of electronic and spectroscopic properties on a newly synthesized red fluorescent material.JOURNAL OF CHEMICAL PHYSICS,124(17). |
| MLA | Liu, XJ,et al."Study of electronic and spectroscopic properties on a newly synthesized red fluorescent material".JOURNAL OF CHEMICAL PHYSICS 124.17(2006). |
入库方式： OAI收割
来源：化学研究所
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