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| OLED绿光掺杂剂DMQA的DFT理论计算研究 | |
| 引用本文： | 唐利斌,姬荣斌,刘树平,王忆锋,叶婧,许扬羽,陆志文,台国安,魏长松,宋立媛,陈雪梅,马钰,庄继胜.OLED绿光掺杂剂DMQA的DFT理论计算研究[J].红外技术,2011,33(7):373-379. |
| 作者姓名： | 唐利斌 姬荣斌 刘树平 王忆锋 叶婧 许扬羽 陆志文 台国安 魏长松 宋立媛 陈雪梅 马钰 庄继胜 |
| 作者单位： | 1. 昆明物理研究所,云南,昆明,650223;香港理工大学,应用物理系,香港 2. 昆明物理研究所,云南,昆明,650223 3. 香港理工大学,应用物理系,香港 |
| 基金项目： | 云南省自然科学基金面上项目,编号:62301110105和A0920060876 |
| 摘 要： | 采用密度泛函理论(DFT)方法对N,N'-二甲基喹吖啶酮(DMQA)进行了B3LYP/6-31G水平上的分子结构优化、红外光谱、Raman光谱、紫外.可见光谱、分子前线轨道、分子电子密度、Mulliken电荷等理论计算.研究结果表明:理论计算结果与实验数据吻合得较好,对IR、THz、UV-Vis吸收光谱和Raman散射... |
| 关 键 词： | DMQA 密度泛函理论 红外光谱 Raman光谱 紫外-可见光谱 |
The Study on Green Dopant DMQA for OLED by DFT Theoretical Calculation |
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| TANG Li-bin,JI Rong-bin,Lau Shu-ping,WANG Yi-feng,YE Jing,HUI Yeung-yu,LUK Chi-man,TAI Guo-an,WEI Chang-song,SONG Li-yuan,CHEN Xue-mei,MA Yu,ZHUANG Ji-sheng.The Study on Green Dopant DMQA for OLED by DFT Theoretical Calculation[J].Infrared Technology,2011,33(7):373-379. | |
| Authors: | TANG Li-bin JI Rong-bin Lau Shu-ping WANG Yi-feng YE Jing HUI Yeung-yu LUK Chi-man TAI Guo-an WEI Chang-song SONG Li-yuan CHEN Xue-mei MA Yu ZHUANG Ji-sheng |
| Affiliation: | TANG Li-bin1,2,JI Rong-bin1,Lau Shu-ping2,WANG Yi-feng1,YE Jing2,HUI Yeung-yu2,LUK Chi-man2,TAI Guo-an2,WEI Chang-song2,SONG Li-yuan1,CHEN Xue-mei1,MA Yu1,ZHUANG Ji-sheng1(1.Kunming Institute of Physics,Kunming 650223,China,2.Department of Applied Physics,The Hong Kong Polytechnic University,Hong Kong SAR,China) |
| Abstract: | The geometry optimization,IR spectrum,Raman spectrum,UV-Vis spectrum,frontier molecular orbitals,electron density as well as Mulliken charges are calculated by using Density Functional Theory(DFT) at B3LYP/6-31G level.Research results show that the theoretical calculation results agree well with experimental data,and the characteristic peaks in IR,THz,UV-Vis and Raman spectra have been assigned.It is found that DMQA has six obvious absorption peaks in 0.1~10 THz range,which are located at 1.43,2.95,3.81,4.1... |
| Keywords: | DMQA Density Functional Theory IR Spectrum Raman Spectrum UV-Vis Spectrum |
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