Metal complexes of new thiocarbohydrazones of Cu(I), Co(II), and Ni(II); identification by NMR, IR, mass, UV spectra, and DFT calculations

IF 2.1 3区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY
Ashraf A. Aly , Elham M. Abdallah , Salwa A. Ahmed , Mohamed K. Awad , Mai M. Rabee , Sara M. Mostafa , Stefan Bräse
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引用次数: 1

Abstract

Substituted thiocarbohydrazones were synthesized to study their complexation capability towards Cu(I), Co(II), and Ni(II) salts. The Cu(I) complexes showed ligation of one mole of Cu(I)Br to one of the synthesized ligands to form a cationic–anionic metal complex. Co(II) and Ni(II) complexes were determined due to the chelating of equal equivalents of both ligands and metal salts to form monodentate metal dihalogenated complexes. Metal complexes were characterized by mass spectrometry, IR, NMR, UV spectra, and elemental analyses. Theoretical calculations were performed using density functional theory (DFT) at the B3LYP level with 6–31 + G(d) and LANL2DZ basis sets to access reliable results to the experimental values. The calculations were performed to obtain the optimized molecular geometry, charge density distribution, extent of distortion from regular geometry, the HOMO (highest occupied molecular orbital), the LUMO (lowest unoccupied molecular orbital), the molecular electrostatic potential (MEP), reactivity index (ΔE), dipole moment (D), global hardness (η), softness (σ), electrophilicity index (ω), and chemical potential. The calculations confirmed that the investigated complexes have a reliable geometry, agreeing with the experimental observation.

Cu(I)、Co(II)和Ni(II)新型硫代碳腙的金属配合物鉴定通过核磁共振,红外,质量,紫外光谱,和DFT计算
合成了取代的硫代羧腙,研究了它们对Cu(I)、Co(II)和Ni(II)盐的络合能力。Cu(I)配合物显示一摩尔Cu(Ⅰ)Br与一个合成的配体连接,形成阳离子-阴离子金属配合物。Co(II)和Ni(II)配合物的测定是由于等当量的配体和金属盐的螯合作用形成单齿金属二卤代配合物。通过质谱、红外光谱、核磁共振、紫外光谱和元素分析对金属配合物进行了表征。使用密度泛函理论(DFT)在B3LYP水平上进行理论计算,6–31 + G(d)和LANL2DZ基集,以获得实验值的可靠结果。进行计算以获得优化的分子几何结构、电荷密度分布、规则几何的畸变程度、HOMO(最高占据分子轨道)、LUMO(最低未占据分子轨)、分子静电势(MEP)、反应性指数(ΔE)、偶极矩(D)、整体硬度(η)、柔软度(σ)、亲电性指数(ω),和化学势。计算结果证实,所研究的配合物具有可靠的几何形状,与实验观察结果一致。图形摘要
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来源期刊
Journal of Sulfur Chemistry
Journal of Sulfur Chemistry CHEMISTRY, MULTIDISCIPLINARY-
CiteScore
4.10
自引率
9.10%
发文量
38
审稿时长
6-12 weeks
期刊介绍: The Journal of Sulfur Chemistry is an international journal for the dissemination of scientific results in the rapidly expanding realm of sulfur chemistry. The journal publishes high quality reviews, full papers and communications in the following areas: organic and inorganic chemistry, industrial chemistry, materials and polymer chemistry, biological chemistry and interdisciplinary studies directly related to sulfur science. Papers outlining theoretical, physical, mechanistic or synthetic studies pertaining to sulfur chemistry are welcome. Hence the target audience is made up of academic and industrial chemists with peripheral or focused interests in sulfur chemistry. Manuscripts that truly define the aims of the journal include, but are not limited to, those that offer: a) innovative use of sulfur reagents; b) new synthetic approaches to sulfur-containing biomolecules, materials or organic and organometallic compounds; c) theoretical and physical studies that facilitate the understanding of sulfur structure, bonding or reactivity; d) catalytic, selective, synthetically useful or noteworthy transformations of sulfur containing molecules; e) industrial applications of sulfur chemistry; f) unique sulfur atom or molecule involvement in interfacial phenomena; g) descriptions of solid phase or combinatorial methods involving sulfur containing substrates. Submissions pertaining to related atoms such as selenium and tellurium are also welcome. Articles offering routine heterocycle formation through established reactions of sulfur containing substrates are outside the scope of the journal.
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