Abstract The molecule, 1,3-bis((5,6-dimethyl-1H-benzo[d]imidazol-1-yl)methyl)benzene (short for T , C 26 H 26 N 4 ), was synthesized and characterized by UV–Vis spectroscopy, infrared spectroscopy and single crystal X-ray diffraction. The molecular geometry, vibrational frequencies, absorption spectrum of the compound T have been calculated by using the density functional theory (DFT/B3LYP) method with TZVP basis sets, and have been compared with the experimental data. The calculated results showed that the optimized geometries can well reproduce the crystal structural parameters, and the theoretical absorption spectra show good agreement with experimental UV–Vis values. Besides, frontier molecular orbitals analysis of the title compound was investigated by theoretical calculations.

中文翻译：

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1,3-双((5,6-二甲基-1H-苯并[d]咪唑-1-基)甲基)苯的结构、光谱和理论计算

摘要 合成了分子 1,3-双((5,6-二甲基-1H-苯并[d]咪唑-1-基)甲基)苯（T , C 26 H 26 N 4 的简称），并表征为紫外-可见光谱、红外光谱和单晶 X 射线衍射。使用密度泛函理论(DFT/B3LYP)方法和TZVP基组计算了化合物T的分子几何、振动频率、吸收光谱，并与实验数据进行了比较。计算结果表明，优化后的几何形状可以很好地再现晶体结构参数，理论吸收光谱与实验 UV-Vis 值吻合良好。此外，通过理论计算研究了标题化合物的前沿分子轨道分析。