吡啶基1,3-硒化偶氮腙配合物Zn(II)的合成、结构表征及DFT研究

IF 1 4区化学 Q4 CHEMISTRY, MULTIDISCIPLINARY

Journal of The Serbian Chemical Society Pub Date : 2023-01-01 DOI:10.2298/jsc230831079a

Jovana Araskov, Predrag Ristic, Aleksandar Visnjevac, Andrej Milivojac, Dragana Mitic, Nenad Filipovic, Tamara Todorovic

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引用次数: 0

摘要

合成了锌(II)与一类吡啶类1,3-硒化偶氮腙配体的八面体配合物，并用红外、核磁共振和单晶x射线衍射对其进行了表征。通过元素分析证实了该配合物的纯度。两个配体以中性的nnn -三齿状配位形成络合阳离子，而正电荷被[ZnCl4]2-中和。配合物在单斜C2/c空间群中结晶，锌原子位于特殊位置。利用Hirshfeld曲面、二维伪对称图的构造和DFT量子力学计算分析了新型配合物的填充特征，并与先前发表的硫基等分体进行了比较。在结构上的关键区别是由硒取代硫造成的。

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Zn(II) complex with pyridine based 1,3-selenazolyl-hydrazone: Synthesis, structural characterization and DFT study

An octahedral complex of Zn(II) with a ligand from a class of pyridine-based 1,3-selenazolyl-hydrazones was synthesized and characterized by IR and NMR spectroscopy and single crystal X-ray diffraction analysis. The purity of the complex was confirmed by elemental analysis. Two ligands are coordinated in the neutral NNN-tridentate form forming a complex cation, while the positive charge is neutralized by [ZnCl4]2-. Complex crystallizes in monoclinic C2/c space group with the Zn atoms situated in a special position. The packing features of the novel complex were analyzed using Hirshfeld surfaces, construction of 2D pseudosymmetric plot and DFT quantum mechanical calculations and compared with the previously published sulfur-based isostere. The key difference in the structures, imposed by replacement of sulfur with selenium, were identified.

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来源期刊

Journal of The Serbian Chemical Society 化学-化学综合

CiteScore

1.80

自引率

0.00%

发文量

审稿时长

1 months

期刊介绍： The Journal of the Serbian Chemical Society -JSCS (formerly Glasnik Hemijskog društva Beograd) publishes articles original papers that have not been published previously, from the fields of fundamental and applied chemistry: Theoretical Chemistry, Organic Chemistry, Biochemistry and Biotechnology, Food Chemistry, Technology and Engineering, Inorganic Chemistry, Polymers, Analytical Chemistry, Physical Chemistry, Spectroscopy, Electrochemistry, Thermodynamics, Chemical Engineering, Textile Engineering, Materials, Ceramics, Metallurgy, Geochemistry, Environmental Chemistry, History of and Education in Chemistry.