Abstract The title compound Ethyl 1-benzyl-2-(thiophen-3-yl)-1H-benzo[d]imidazole-5-carboxylate (BI) is prepared and characterized using spectroscopic methods. The theoretical optimization and three dimensional molecular structure are confirmed by X-ray diffraction method (single crystal). The C–H…π intermolecular interactions stabilize the crystal structure. The intermolecular contacts in the crystal structure are quantified using Hirshfeld surfaces and the crystal packing is elucidated using 3D energy frameworks analysis. In the frameworks, the dispersion energy term is dominated over the electrostatic energy term. The structural optimization was carried out with B3LYP/6-311++G (d, p) level of theory. The visual representations of positive and negative potentials (electrostatic potential) are mapped on the electron density isosurface. The band gap energy (HOMO-LUMO) of the molecule is calculated to be 4.36 eV. Structural conformation of BI is compared with similar structures.

中文翻译：

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Ethyl 1-benzyl-2-(thiophen-3-yl)-1H-benzo[d]imidazole-5-carboxylate 的理论和实验固态研究

摘要 标题化合物Ethyl 1-benzyl-2-(thiophen-3-yl)-1H-benzo[d]imidazole-5-carboxylate (BI) 的制备和表征使用光谱方法。理论优化和三维分子结构通过X射线衍射方法（单晶）确认。C–H…π 分子间相互作用稳定了晶体结构。使用 Hirshfeld 表面量化晶体结构中的分子间接触，并使用 3D 能量框架分析阐明晶体堆积。在框架中，色散能项在静电能项上占主导地位。结构优化采用B3LYP/6-311++G(d,p)理论水平。正负电位（静电电位）的视觉表示映射在电子密度等值面上。分子的带隙能量 (HOMO-LUMO) 计算为 4.36 eV。将 BI 的结构构象与类似结构进行比较。