Structure and electronic properties for a newly synthesized red fluorescent material
文献类型：期刊论文
| 作者 | Liu, Xiaojun; Ju, Haidong; Zhao, Xian; Tao, Xutang; Bian, Wensheng; Jiang, Minhua |
| 刊名 | JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
 |
| 出版日期 | 2006-09-29 |
| 卷号 | 770期号:1-3页码:73-77 |
| 关键词 | Red Fluorescent Material Dft Calculation Electronic Structure Vibrational Frequencies |
| ISSN号 | 0166-1280 |
| DOI | 10.1016/j.theochem.2006.05.023 |
| 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 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/58869]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Tao, Xutang |
| 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 |
| 推荐引用方式 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. |
入库方式： OAI收割
来源：化学研究所
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