超声辐照合成 2-噻吩咪唑啉配体的新型铜(II)配合物:SC-XRD、HSA 和 DFT 研究

IF 2.1 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Structural Chemistry Pub Date : 2024-02-15 DOI:10.1007/s11224-024-02295-4
Hadi Kargar, Mehdi Fallah-Mehrjardi, Necmi Dege, Muhammad Ashfaq, Khurram Shahzad Munawar, Muhammad Nawaz Tahir, Mehdi Sahihi, Mahdieh Asgari Bajgirani
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引用次数: 0

摘要

通过 2-thiophenimidazoline 配体与 CuCl2.2H2O 的络合,在不到 10 分钟的时间内合成了一种新型配位 CuCl2(L)2 复合物。合成是在乙醇溶剂中用超声波照射完成的。利用 CHN 和傅立叶变换红外分析确认了该复合物,并将其与红外和 DFT 理论计算联系起来。利用单晶 X 射线衍射方法确定了 CuCl2(L)2 复合物晶体结构中的原子排列。铜离子由两个对称相关的非螯合 2-噻吩咪唑啉配体和两个对称相关的氯原子配位。2-Thiophenimidazoline 配体通过 N 原子与金属中心配位,而 S 原子则不与金属中心配位。X 射线结果显示,从铜(II)离子周围各自的键角可以看出,配体呈方形平面配位几何结构。为了进一步了解分子间的接触情况,我们进行了 Hirshfeld 表面分析。采用 B3LYP/Def2-TZVP 理论水平的 DFT 进行了理论计算,结果表明理论结论与实验数据一致。
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Ultrasound irradiation synthesis of novel copper(II) complex with the 2-thiophenimidazoline ligand: SC-XRD, HSA, and DFT study

A novel coordination CuCl2(L)2 complex was synthesized by complexation of the 2-thiophenimidazoline ligand with CuCl2.2H2O in less than 10 min. The synthesis was done using ultrasound irradiation in an ethanol solvent. The complexation was confirmed using CHN and FT-IR analysis and linked to the theoretical IR and DFT calculations. The single-crystal X-ray diffraction approach was employed to figure out the arrangement of atoms in the crystal structure of the CuCl2(L)2 complex. The copper ion is coordinated by two symmetry-related non-chelating 2-thiophenimidazoline ligands and two symmetry-related chlorine atoms. 2-Thiophenimidazoline ligands coordinate with the metal center by N-atom, whereas S-atom does not coordinate with the metal center. The X-ray results revealed a square planar coordination geometry, as evident from the respective bond angles around the Cu(II) ion. Hirshfeld surface analysis was done to learn more about intermolecular contacts. Theoretical calculations were carried out using DFT employing the B3LYP/Def2-TZVP level of theory, which showed that theoretical conclusions were reliable with experimental data.

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来源期刊
Structural Chemistry
Structural Chemistry 化学-化学综合
CiteScore
3.80
自引率
11.80%
发文量
227
审稿时长
3.7 months
期刊介绍: Structural Chemistry is an international forum for the publication of peer-reviewed original research papers that cover the condensed and gaseous states of matter and involve numerous techniques for the determination of structure and energetics, their results, and the conclusions derived from these studies. The journal overcomes the unnatural separation in the current literature among the areas of structure determination, energetics, and applications, as well as builds a bridge to other chemical disciplines. Ist comprehensive coverage encompasses broad discussion of results, observation of relationships among various properties, and the description and application of structure and energy information in all domains of chemistry. We welcome the broadest range of accounts of research in structural chemistry involving the discussion of methodologies and structures,experimental, theoretical, and computational, and their combinations. We encourage discussions of structural information collected for their chemicaland biological significance.
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