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采用密度泛函理论(DFT)方法对9,10-二(2-萘基)蒽(ADN)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、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ADN在0.1～10 THz波谱范围内有5个明显的吸收峰,分别位于1.08、2.52、4.44、5.64及6.60 THz,其中5.64 THz的吸收是最强的,它是由萘环面外弯曲及蒽环面内摇摆振动产生的。ADN在紫外光波段有三个吸收峰,分别对应于386.34、352.98及352.50nm,其中386.34 nm的紫外吸收峰最强。ADN理论计算能隙值为3.516 eV,比实验值3.2 eV略高。ADN的Mulliken电荷计算表明,所有H原子的Mulliken电荷皆为正电荷,C原子Mulliken电荷与其具体的化学环境相关。
The structure of 9,10-di (2-naphthyl) anthracene (ADN) was optimized by density functional theory (DFT) at B3LYP / 6-31G level. The infrared spectra, Raman spectra, UV- Molecular frontier orbital, Mulliken charge theory calculation. The results show that the theoretical calculation results are in good agreement with the experimental data, and the characteristic peaks in IR, THz, UV-Vis absorption spectra and Raman scattering spectra are assigned. It is found that there are 5 ADN bands in the 0.1-10 THz spectral range Significant absorption peaks at 1.08, 2.52, 4.44, 5.64 and 6.60 THz, respectively, of which absorption at 5.64 THz was the strongest were due to naphthalene toroidal bending and anthracycline in-roll oscillations. ADN has three absorption peaks in the ultraviolet region, corresponding to 386.34, 352.98 and 352.50 nm, respectively, of which 386.34 nm has the strongest UV absorption peak. ADN theoretical calculated energy gap value of 3.516 eV, slightly higher than the experimental value of 3.2 eV. The Mulliken charge calculation of ADN shows that the Mulliken charges of all H atoms are both positive charges and the C atoms Mulliken charge is related to their specific chemical environment.