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题名: Study of electronic and spectroscopic properties on a newly synthesized red fluorescent material
作者: Liu, XJ;  Ju, HD;  Zhao, X;  Tao, XT;  Bian, WS;  Jiang, MH
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2006-05-07
DOI: 10.1063/1.2189231
卷: 124, 期:17
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Physics
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.
关键词[WOS]: ORGANIC ELECTROLUMINESCENT DEVICES ;  DENSITY-FUNCTIONAL THEORY ;  CORRELATION-ENERGY ;  EXCITED-STATES ;  SPECTRA ;  ALQ(3) ;  APPROXIMATION ;  DERIVATIVES ;  TRANSPORT ;  ALUMINUM
语种: 英语
WOS记录号: WOS:000237321700036
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/140161
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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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

Recommended Citation:
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).
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