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首页> 外文期刊>Computational Chemistry >Structural, Spectral (IR and UV/Visible) and Thermodynamic Properties of Some 3d Transition Metal(II) Chloride Complexes of Glyoxime and Its Derivatives: A DFT and TD-DFT Study
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Structural, Spectral (IR and UV/Visible) and Thermodynamic Properties of Some 3d Transition Metal(II) Chloride Complexes of Glyoxime and Its Derivatives: A DFT and TD-DFT Study

机译：乙二肟及其衍生物的某些3d过渡金属（II）氯化物配合物的结构，光谱（红外和可见光）和热力学性质：DFT和TD-DFT研究

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摘要

Metal complexes bearing vic-dioxime ligands have been extensively used as analytical and biochemical reagents, and are well-known antimicrobial agents. Herein is reported a DFT study on the molecular structures, thermodynamic properties, chemical reactivity and spectral properties of some 3d metal(II) chloride complexes of glyoxime. The functionals B3LYP and CAM-B3LYP have each been used in conjunction with LANL2DZ for the metal(II) ions (Fe2+, Co2+, Ni2+ and Cu2+) and the Poplestyle basis set 6-31G+(d,p) for the rest of the elements, to perform theoretical calculations. The metal complexation abilities of the glyoxime ligands studied in this work have been evaluated on the basis of metal-ligand binding energies. These ligands were found to have high affinities towards Ni(II) and Fe(II) ions, and all complexation reactions were found to be thermodynamically feasible. Ligand-to-metal electron donations in the complexes studied have been revealed by natural population analysis. The fully optimized geometries of the complexes have adopted square planar structures around the central metal ions. On the basis of orbital composition analysis, the UV-Vis electronic absorption bands of these molecules have been attributed mainly to MLCT, LMCT and d-d electronic transitions involving metal-based orbitals.
机译：带有vic-二肟配体的金属配合物已被广泛用作分析和生化试剂，并且是众所周知的抗菌剂。本文报道了乙二胺肟的一些3d氯化金属（Ⅱ）配合物的分子结构，热力学性质，化学反应性和光谱性质的DFT研究。 B3LYP和CAM-B3LYP官能团已与LANL2DZ一起用于金属（II）离子（Fe2 +，Co2 +，Ni2 +和Cu2 +），而Poplestyle基集6-31G +（d，p）用于其余元素，以执行理论计算。在这项工作中研究的乙二肟配体的金属络合能力已经根据金属-配体的结合能进行了评估。发现这些配体对Ni（II）和Fe（II）离子具有高亲和力，并且发现所有络合反应在热力学上都是可行的。通过自然种群分析揭示了所研究的配合物中从配体到金属的电子捐赠。配合物的完全优化的几何结构采用围绕中心金属离子的正方形平面结构。根据轨道组成分析，这些分子的UV-Vis电子吸收带主要归因于MLCT，LMCT和涉及金属基轨道的d-d电子跃迁。

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