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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

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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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Authors and Affiliations

  1. YDoS, Punjabi University G K Campus, T. Sabo, Punjab, India

    Priti Bansal, Anju Saini & Parmjeet Kaur

  2. Department of Chemistry, DAV College, Bathinda, Punjab, India

    Paramjeet Kaur

  3. Department of Chemistry, Himachal Pradesh University, Shimla, Himachal Pradesh, India

    Santosh Kumar

  4. Department of Chemistry, National Institute of Technology, Srinagar, Uttarakhand, India

    Pankaj Kandwal

  5. Center for Structural Diffractometry and Department of Chemical and Pharmaceutical Sciences, University of Ferrara, via L. Borsari 46, I-44121, Ferrara, Italy

    Valeria Ferretti

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  1. Priti Bansal
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  2. Anju Saini
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Contributions

Parmjeet Kaur: prepared sample and did preliminary analysis. Paramjeet Kaur: spectroscopic analysis. Anju Saini and Priti Bansal: wrote main manuscript and analyzed the results of different studies. Santosh Kumar and Valeria Ferretti: X-ray analysis. Pankaj Kandwal: DFT studies and Hirshfeld surface analysis. Anju Saini and Priti Bansal reviewed the paper.

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Correspondence to Anju Saini.

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Bansal, P., Saini, A., Kaur, P. et al. 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. Struct Chem (2024). https://doi.org/10.1007/s11224-023-02267-0

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