Abstract A new dinuclear complex, [HgCl2L]2, was prepared using a Schiff base derived from benzimidazole (L = [1-(1H-benzo[d]imidazol-2-yl)-N-(4-methoxyphenyl)ethan-1-imine]. The mercury complex was obtained in good yield by one-pot reaction under microwave irradiation from 2-acetylbenzimidazole and p-anisidine, followed by addition of HgCl2. The Hg(II) complex has been characterized by single-crystal X-ray diffraction analysis, IR and UV-vis spectroscopy. The mercury complex is built up from a dinuclear unit related by an inversion center through two bridging chlorine atoms. Each mercury atom is coordinated by two N atoms of the Schiff base L, one terminal Cl atom and two bridging Cl atoms in a square pyramidal geometry. To support experimental data, theoretical calculations including molecular geometry, electronic transitions and vibration frequencies of the ligand and its complex in the ground state were carried out using the global hybrid (B3LYP) density functional. In addition, a qualitative description of excited states and charge transfer character of electronic transitions states were carried out by plotting the Natural Transition Orbitals (NTOs) for main states. Theoretical calculations are in good agreement with experimental values.

中文翻译：

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新型苯并咪唑基席夫碱的双核 Hg(II) 配合物：一锅法合成、晶体结构、光谱学和理论研究

使用全局杂化（B3LYP）密度泛函进行配体及其基态复合物的电子跃迁和振动频率。此外，通过绘制主态的自然跃迁轨道（NTO），对电子跃迁态的激发态和电荷转移特性进行了定性描述。理论计算与实验值非常吻合。