A series of complexes of the type M(TePh)2 [TMEDA], where M = Zn, Cd, or Hg and TMEDA: N, N′, N′-tetra methyl ethylene diamine, have been investigated by the means of density functional theory (DFT) and time-dependent density functional theory (TDDFT) with LANL2DZ basis set. The geometric parameters, related energies, spectroscopic properties, namely, infrared and UV–visible spectra, and reactivity descriptors of these complexes were computed. The calculated values of the structural parameters show a good agreement with the available experimental data. The calculation of the reactivity descriptors confirm that the complex Zn (TePh)2 [TMEDA] is the most active biologically. The latter is of potential medical importance, mainly due to the presence of zinc, which is required for proper functioning of human biological systems. The frequencies of metal-Te, in the infrared spectra, are in the terahertz region, which find applications in multitude of areas in science and engineering, ranging from imaging tissue in medicine to security systems. The wavelengths, in the UV–visible spectra, are in near ultraviolet and visible regions. Three types of charge transfer are distinguished: intra-ligands, metal–ligand, and ligand–metal charge transfers.

中文翻译：

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M(TePh)2 [TMEDA] M=Zn、Cd 和 Hg 配合物的化学反应性和光谱性质的 DFT 和 TDDFT 研究

已经通过密度泛函研究了一系列 M(TePh)2 [TMEDA] 类型的配合物，其中 M = Zn、Cd 或 Hg 和 TMEDA：N、N'、N'-四甲基乙二胺理论 (DFT) 和瞬态密度泛函理论 (TDDFT) 与 LANL2DZ 基组。计算了这些配合物的几何参数、相关能量、光谱特性，即红外和紫外-可见光谱以及反应性描述符。结构参数的计算值与可用的实验数据显示出良好的一致性。反应性描述符的计算证实复合物 Zn (TePh)2 [TMEDA] 是生物活性最高的。后者具有潜在的医学重要性，主要是由于锌的存在，这是人体生物系统正常运作所必需的。在红外光谱中，金属-Te 的频率在太赫兹区域，在科学和工程的众多领域中都有应用，从医学中的组织成像到安全系统。紫外可见光谱中的波长位于近紫外和可见光区域。电荷转移分为三种类型：配体内、金属-配体和配体-金属电荷转移。