DICP OpenIR
Structure and electronic properties for a newly synthesized red fluorescent material
Liu, Xiaojun; Ju, Haidong; Zhao, Xian; Tao, Xutang; Bian, Wensheng; Jiang, Minhua
KeywordRed Fluorescent Material Dft Calculation Electronic Structure Vibrational Frequencies
Source PublicationJOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
2006-09-29
DOI10.1016/j.theochem.2006.05.023
Volume770Issue:1-3Pages:73-77
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical
WOS Research AreaChemistry
WOS KeywordDENSITY-FUNCTIONAL THEORY ; AB-INITIO CALCULATIONS ; FORCE-CONSTANTS ; PREDICTION ; ELECTROLUMINESCENCE ; INTENSITIES ; FIELDS ; DIODES ; STATES
AbstractThe 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.
Language英语
WOS IDWOS:000241243900011
Citation statistics
Cited Times:5[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/140123
Collection中国科学院大连化学物理研究所
Affiliation1.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
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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