Harnessing of non-covalent interaction in novel [Ni(en)3](2-chlorophenylacetate)2 second sphere complex: Synthesis, characterization, single crystal structural, DFT, and Hirshfeld surface analysis

IF 2.1 4区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Structural Chemistry Pub Date : 2024-02-20 DOI:10.1007/s11224-023-02267-0

Priti Bansal, Anju Saini, Parmjeet Kaur, Paramjeet Kaur, Santosh Kumar, Pankaj Kandwal, Valeria Ferretti

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Abstract

Novel nickel(II) ethylenediamine compound, [Ni(en)₃](2-chlorophenylacetate)₂, has been synthesized and characterized by spectroscopic techniques (UV-vis, FT-IR), thermogravimetric analysis, magnetic moment, molar conductivity measurement, and single-crystal X-ray diffraction analysis. The complex crystallizes in a triclinic crystal system with P \(\overline{1}\) space group with cell dimensions of a = 8.9050(2), b = 12.5620(4), c = 14.0590(4) Å, α = 102.259(2)°, β = 107.172(2)°, and γ = 106.914(2)°. The complex consists of [Ni(en)₃]²⁺ as the cationic part and two discrete 2-chlorophenylacetate ions as anionic counterparts divulging the existence of a second sphere complex with distorted octahedral geometry. Besides electrostatic forces of attraction, non-covalent interactions (hydrogen bonding and C-H…π) sew the second sphere in extended three-dimensional supramolecular architecture and provide robustness to the crystal lattice. Field electron scanning microscope (FESEM) and energy dispersive X-ray spectra (EDX) were employed to study the surface morphology of the structure. To explore the structural insights and bonding in the complex theoretical studies, i.e., density functional theory (DFT) and Hirshfeld surface analysis have also been employed.

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利用新型[Ni(en)3](2-氯苯乙酸酯)2 第二球复合物中的非共价相互作用：合成、表征、单晶结构、DFT 和 Hirshfeld 表面分析

摘要合成了新型乙二胺镍化合物 [Ni(en)3](2-氯苯乙酸酯)2，并通过光谱技术（紫外-可见光、傅立叶变换红外光谱）、热重分析、磁矩、摩尔电导率测量和单晶 X 射线衍射分析对其进行了表征。该复合物在 P \(\overline{1}\) 空间群的三棱晶系中结晶，晶胞尺寸为 a = 8.9050(2)，b = 12.5620(4)，c = 14.0590(4)埃，α = 102.259(2)°，β = 107.172(2)°，γ = 106.914(2)°。该复合物由阳离子部分的[Ni(en)3]2+和阴离子部分的两个离散的 2-氯苯乙酸根离子组成，这表明存在一个具有扭曲八面体几何形状的第二球复合物。除了静电引力外，非共价相互作用（氢键和 C-H...π）将第二球缝合在扩展的三维超分子结构中，使晶格更加坚固。研究人员利用场电子扫描显微镜（FESEM）和能量色散 X 射线光谱（EDX）对该结构的表面形态进行了研究。此外，还采用了密度泛函理论（DFT）和 Hirshfeld 表面分析等理论研究方法来探索复杂结构中的结构洞察力和结合力。

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来源期刊

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.