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题名: Structure and electronic properties for a newly synthesized red fluorescent material
作者: Liu, Xiaojun;  Ju, Haidong;  Zhao, Xian;  Tao, Xutang;  Bian, Wensheng;  Jiang, Minhua
关键词: red fluorescent material ;  DFT calculation ;  electronic structure ;  vibrational frequencies
刊名: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
发表日期: 2006-09-29
DOI: 10.1016/j.theochem.2006.05.023
卷: 770, 期:1-3, 页:73-77
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
研究领域[WOS]: Chemistry
英文摘要: The ground-state structure and electronic properties of a newly synthesized red fluorescent material, 2-[3-(2-{4-[(2-hydroxy-ethyl)-methylamino]-phenyl}-vinyl)-5, 5-dimethyl-cyclohex-2-enylidene]-malononitrile (A31), are investigated using a hybrid density-functional theory (DFT) approach, B3LYP, and the 6-31G* basis set. We have obtained four geometrical isomers. The theoretical infrared (IR) spectrum calculated by B3LYP/6-31G* level of theory is in very good agreement with our experimental measurement. The cation and anion are optimized to clarify the effects of the hole and electron injections and the energies needed by injections are estimated. (c) 2006 Published by Elsevier B.V.
关键词[WOS]: DENSITY-FUNCTIONAL THEORY ;  AB-INITIO CALCULATIONS ;  FORCE-CONSTANTS ;  PREDICTION ;  ELECTROLUMINESCENCE ;  INTENSITIES ;  FIELDS ;  DIODES ;  STATES
语种: 英语
WOS记录号: WOS:000241243900011
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/140123
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.Shandong Univ, State Key Lab Crystal Mat, Jinan 250100, Peoples R China
2.Chinese Acad Sci, Inst Chem, Beijing Natl Lab Mol Sci, State Key Lab Mol React Dynam, Beijing 100080, Peoples R China

Recommended Citation:
Liu, Xiaojun,Ju, Haidong,Zhao, Xian,et al. Structure and electronic properties for a newly synthesized red fluorescent material[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,2006,770(1-3):73-77.
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