【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。更多还原

【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.更多还原