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采用密度泛函理论(DFT)方法对2-(4-叔丁苯基)-5-(4-联苯基)-1,3,4-恶二唑(Butyl-PBD)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Butyl-PBD在0.1～10 THz波谱范围内有五个明显的吸收峰,分别位于2.04 THz、3.48 THz、5.16 THz、6.60 THz及7.08 THz,Butyl-PBD在紫外光波段有三个吸收波段,分别对应于326.76 nm、279.60 nm及269.31 nm,其中326.76nm的紫外吸收峰最强。电子密度计算表明,最大电子密度集中在O原子上,N原子的电子密度次之。Mulliken电荷计算表明,负电荷主要集中在O原子和N原子上,所有H原子的Mulliken电荷都为正电荷,C原子的Mulliken电荷则与其具体位置相关。
The B3LYP / 6 (Butyl-PBD) of 2- (4-tert-butylphenyl) -5- -31G molecular structure optimization, infrared spectroscopy, Raman spectroscopy, UV-Vis spectroscopy, 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, and the characteristic peaks of IR, THz, UV-Vis and Raman scattering spectra are assigned. It is found that Butyl-PBD has a peak in the range of 0.1-10 THz Five obvious absorption peaks at 2.04 THz, 3.48 THz, 5.16 THz, 6.60 THz and 7.08 THz, respectively. Butyl-PBD has three absorption bands in the UV band corresponding to 326.76 nm, 279.60 nm and 269.31 nm respectively, of which 326.76 nm UV absorption peak the strongest. The electron density calculation shows that the maximum electron density is concentrated on the O atom, followed by the electron density of the N atom. Mulliken charge calculations show that the negative charge is mainly concentrated on the O and N atoms. The Mulliken charge of all H atoms is positive and the Mulliken charge of the C atom is related to the specific position.