OLED绿光掺杂剂DMQA的DFT理论计算研究

摘要

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.%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散射光谱中的特征峰进行了归属,发现DMQA在0.1～10 THz波谱范围内有6个明显的吸收峰,分别位于1.43、2.95、3.81、4.13、6.26以及9.68THz,DMQA在紫外.可见光波段的457.26、386.76及377.37 nm有三个吸收峰,其中457.26 nm的可见光吸收峰最强.电子密度计算表明,最大电子密度集中在O原子和N原子上,O原子的电子密度高于N原子的电子密度.Mulliken电荷计算表明,负电荷主要集中在N原子和O原子上,N原子的Mulliken电荷密度绝对值大于O原子的Mulliken电荷密度绝对值.