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SYNTHESIS, CRYSTAL STRUCTURE, AND DFT STUDIES OF A NEW PHENOXO-BRIDGED DINUCLEAR ZINC(II) SCHIFF BASE COMPLEX WITH TWO DIFFERENT GEOMETRIES

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Abstract

A new dinuclear Zn(II) complex Zn2L(H2O)(NCS)2 (1) is synthesized by the reaction of the tetradentate Schiff base ligand N,N′-bis(5-bromosalicylidene)-1,3-diaminopropane (H2L) with Zn(OAc)2·2H2O in the presence of sodium thiocyanate. The ligand and complex 1 are characterized by microanalytical and spectroscopic techniques. The structure of the complex is established by single crystal X-ray diffraction studies. In the phenoxo-bridged zinc complex, one Zn atom is five-coordinated in a square-pyramidal geometry while another is four-coordinated in a tetrahedral geometry. To gain insight into the structural features of complex 1, DFT studies are performed. The calculations reveal a strong effect of the intermolecular interaction, namely the π–π stacking interaction, on the geometry of the complex.

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Funding

S. Thakurta gratefully acknowledges Jadavpur University, Kolkata, India for infrastructural support. The quantum chemical calculations were carried out using the resources of the center of the collective use of SFEDU “The High Performance Computing” (Russia).

This research was financially supported in part (theoretical studies) by the Ministry of Science and Higher Education of the Russian Federation No. 0852-2020-0019 (State assignment in the field of scientific activity, Southern Federal University, 2020 project No BAZ0110/20-1-03EH).

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Authors and Affiliations

  1. Department of Chemistry, Prabhu Jagatbandhu College, Howrah, West Bengal, Republic of India

    S. Thakurta

  2. Department of Chemistry, Narasinha Dutt College, Howrah, West Bengal, Republic of India

    M. Maiti

  3. Department of Chemistry, School of Engineering and Physical Sciences, Heriot-Watt University, Edinburgh EH, U.K.

    G. M. Rosair

  4. Institute of Physical and Organic Chemistry, Southern Federal University, Rostov-on-Don, Russian Federation

    A. A. Tsaturyan

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  1. S. Thakurta
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Russian Text © The Author(s), 2022, published in Zhurnal Strukturnoi Khimii, 2022, Vol. 63, No. 1, pp. 8-10.https://doi.org/10.26902/JSC_id85857

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Thakurta, S., Maiti, M., Rosair, G.M. et al. SYNTHESIS, CRYSTAL STRUCTURE, AND DFT STUDIES OF A NEW PHENOXO-BRIDGED DINUCLEAR ZINC(II) SCHIFF BASE COMPLEX WITH TWO DIFFERENT GEOMETRIES. J Struct Chem 63, 9–18 (2022). https://doi.org/10.1134/S0022476622010024

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