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 |
| 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. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | physics, atomic, molecular & chemical |
| 研究领域[WOS] | physics |
| 关键词[WOS] | organic electroluminescent devices ; density-functional theory ; correlation-energy ; excited-states ; spectra ; alq(3) ; approximation ; derivatives ; transport ; aluminum |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000237321700036 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/140161]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 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：大连化学物理研究所
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