红外技术2011，Vol.33Issue(7)：373-379,7.
OLED绿光掺杂剂DMQA的DFT理论计算研究
The Study on Green Dopant DMQA for OLED by DFT Theoretical Calculation
摘要
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, 4.13, 6.26 and 9.68 THz, respectively. DMQA has three UV-Vis absorption peaks which located at 457.26, 386.76 and 377.37 nm. Among them, the strongest peak locates at 457.26 nm. The electron density calculation shows that the electron densities focus on O and N atoms, and the electron density of O atom is larger than that of N atom. The Mulliken charges calculation indicates that negative charges are mostly located at N and O atoms, and the absolute value of Mulliken charge for N atom is larger than that of O atom.关键词
DMQA/密度泛函理论/红外光谱/Raman光谱/紫外-可见光谱Key words
DMQA/ Density Functional Theory/ IR Spectrum/ Raman Spectrum/ UV-Vis Spectrum分类
信息技术与安全科学引用本文复制引用
唐利斌,宋立媛,陈雪梅,马钰,庄继胜,姬荣斌,刘树平,王忆锋,叶婧,许扬羽,陆志文,台国安,魏长松..OLED绿光掺杂剂DMQA的DFT理论计算研究[J].红外技术,2011,33(7):373-379,7.基金项目
云南省自然科学基金面上项目,编号:62301110105和A0920060876. （）
