Synthesis, Characterization, and Computational Studies of the Zinc Bromide Complex with 2-Amino-1,3,4-thiadiazole

IF 1.8 3区化学 Q3 CHEMISTRY, INORGANIC & NUCLEAR

Russian Journal of Inorganic Chemistry Pub Date : 2024-07-03 DOI:10.1134/s0036023624600941

K. Sh. Husenov, B. B. Umarov, K. K. Turgunov, B. Sh. Ganiev, U. M. Mardonov, B. T. Ibragimov, J. M. Ashurov, D. A. Safin

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Abstract

A new mononuclear heteroleptic complex bis(2-amino-1,3,4-thiadiazole-N)-dibromo zinc(II), [ZnBr₂L₂] (1), which was obtained from 2-amino-1,3,4-thiadiazole (L), is reported. Complex 1 was studied by elemental analysis, FT-IR spectroscopy and single crystal X-ray diffraction. Crystal packing of complex 1 was additionally studied using the Hirshfeld surface analysis. The DFT/B3LYP/6-31++G(d,p) based computations were additionally applied to reveal electronic features of the obtained complex 1. It was established that complex 1 contains two parent ligands L, which are monocoordinated through the thiadiazole 3-nitrogen atom and the coordination sphere of the metal cation is filled by two bromide anions. The molecular structure of complex 1 is stabilized by one N–H\( \cdots \)N and one N–H\( \cdots \)Br hydrogen bonds. Molecules of 1 are interlinked through a myriad of N–H\( \cdots \)N and N–H\( \cdots \)Br hydrogen bonds, and S\( \cdots \)Br and π\( \cdots \)π interactions, yielding a 3D supramolecular structure. Theoretical calculations revealed a strong electrophilic nature of the optimized structure of 1 with the most electro-rich and electron-deficient sites observed on the bromide anions and NH₂ hydrogen atoms, which are not involved in the formation of intramolecular hydrogen bonds, respectively.

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2-Amino-1,3,4-thiadiazole 溴化锌络合物的合成、表征和计算研究

摘要报告了由 2-氨基-1,3,4-噻二唑（L）得到的一种新的单核异极络合物双（2-氨基-1,3,4-噻二唑-N）-二溴锌(II)，[ZnBr2L2] (1)。通过元素分析、傅立叶变换红外光谱和单晶 X 射线衍射对络合物 1 进行了研究。此外，还利用 Hirshfeld 表面分析法研究了复合物 1 的晶体堆积。此外，还应用了基于 DFT/B3LYP/6-31++G(d,p) 的计算来揭示所获得的复合物 1 的电子特征。结果表明，配合物 1 包含两个母配体 L，它们通过噻二唑 3-氮原子单配位，金属阳离子的配位层由两个溴阴离子填充。复合物 1 的分子结构通过一个 N-H（\cdots \）N 和一个 N-H（\cdots \）Br 氢键来稳定。复合物1的分子通过无数的N-H(\cdots\)N和N-H(\cdots\)Br氢键以及S(\cdots\)Br和π\(\cdots\)π相互作用相互连接，形成了三维超分子结构。理论计算显示，1 的优化结构具有很强的亲电性，在溴阴离子和 NH2 氢原子上观察到了最富电和最缺电的位点，它们分别不参与分子内氢键的形成。

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来源期刊

Russian Journal of Inorganic Chemistry 化学-无机化学与核化学

CiteScore

3.10

自引率

38.10%

发文量

237

审稿时长

3 months

期刊介绍： Russian Journal of Inorganic Chemistry is a monthly periodical that covers the following topics of research: the synthesis and properties of inorganic compounds, coordination compounds, physicochemical analysis of inorganic systems, theoretical inorganic chemistry, physical methods of investigation, chemistry of solutions, inorganic materials, and nanomaterials.