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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9.68 THz,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。
The structure of N, N’-dimethylquinacridone (DMQA) was optimized by density functional theory (DFT) at B3LYP / 6-31G level. The results of IR, Raman, UV- Molecular frontier orbital, molecular electron density, Mulliken charge and other theoretical calculations. The results show that the calculated results are in good agreement with the experimental data. The characteristic peaks of IR, THz, UV-Vis absorption spectra and Raman scattering spectra are assigned. It is found that DMQA has six peaks in the range of 0.1-10 THz The obvious absorption peaks are 1.43, 2.95, 3.81, 4.13, 6.26 and 9.68 THz, respectively. There are three absorption peaks at 457.26, 386.76 and 377.37 nm in the UV-Vis range. Among them, 457.26 nm has the strongest visible absorption peak. The electron density calculation shows that the maximum electron density is concentrated on the O atom and the N atom, and the O atom has a higher electron density than the N atom. The Mulliken charge calculation shows that the negative charge mainly concentrates on the N atom and the O atom, and the Mulliken charge density of the N atom is greater than the absolute Mulliken charge density of the O atom.