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Structure and electronic properties for a newly synthesized red fluorescent material
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
2006-09-29
DOI10.1016/j.theochem.2006.05.023
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
关键词[WOS]DENSITY-FUNCTIONAL THEORY ; AB-INITIO CALCULATIONS ; FORCE-CONSTANTS ; PREDICTION ; ELECTROLUMINESCENCE ; INTENSITIES ; FIELDS ; DIODES ; STATES
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.
语种英语
WOS记录号WOS:000241243900011
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被引频次:5[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/140123
专题中国科学院大连化学物理研究所
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
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GB/T 7714
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.
APA Liu, Xiaojun,Ju, Haidong,Zhao, Xian,Tao, Xutang,Bian, Wensheng,&Jiang, Minhua.(2006).Structure and electronic properties for a newly synthesized red fluorescent material.JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,770(1-3),73-77.
MLA Liu, Xiaojun,et al."Structure and electronic properties for a newly synthesized red fluorescent material".JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 770.1-3(2006):73-77.
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