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Architectural View of Flexible Aliphatic –OH Group Coordinated Hemi-Directed Pb(II)-Salen Coordination Polymer: Synthesis, Crystal Structure, Spectroscopic Insights, Supramolecular Topographies, and DFT Perspective

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Abstract

We serendipitously designed one novel 1D hetero-binuclear Zn(II)-Pb(II) coordination polymer, namely [(Zn)(Pb)(L)(η1–NCS)(η1–SCN)]n (1) from Salen ligand (H3L) in the presence of NaSCN. The complex was structurally characterized by elemental, IR, Raman, NMR spectroscopy, Scanning electron microscope, Powder X-ray diffraction, and Single-crystal X-ray diffraction (SCXRD). The heteronuclear complex crystallizes in the monoclinic space group P21/c with Z = 4. The asymmetric unit contains one deprotonated ligand (L2−). SCXRD comprises metal ions of Zn(II) and Pb(II), fulfilled perfect square bipyramidal and Hemi-directed coordination spheres. We accomplished DFT by three different level basis set B3LYP, HF, and M062X with Lanl2dz to delineate Frontier molecular orbital, the Global chemical parameters, and the molecular electrostatic potential. Hirshfeld surface carried out non-covalent interactions like hydrogen bonding. This bonding considered the possible supramolecular topographies due to the flexible aliphatic –OH group. Besides H/H, C/H/H/C and N/H/H/N also dominated the supramolecular network. Van der Waals interactions appear to be more prevalent in the molecular packaging of the complex. Molecular docking finds the plausible binding process by implanting the complex into the active site of the crystal structures of estrogen receptor protein, the VEGFR kinase (liver cancer) protein, and the allosteric Eya2 phosphatase inhibitor (lung cancer) protein. The essential binding process is the polar and hydrophobic exchanges, π–π interaction, hydrogen bonds, and halogen. Advanced Protein–Ligand Interaction Profiler crucially examined the interplay of the protein with complex. Finally, NLO parameters polarizability (α) and hyperpolarizability (β) calculated the importance of nonlinear optical effects.

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Acknowledgements

This research work did not receive any specific grant from funding agencies in public, commercial or non-profit sectors. This research was made possible by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure).

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Authors and Affiliations

  1. Department of Chemistry, Tamralipta Mahavidyalaya, Tamluk, West Bengal, 721636, India

    Dhrubajyoti Majumdar & Kalipada Bankura

  2. Department of Chemistry, Indian Institute of Technology (Indian School of Mines), Dhanbad, Jharkhand, 826004, India

    Dhrubajyoti Majumdar

  3. Department of Plant and Animal Production, Sivas Vocational School, Sivas Cumhuriyet University, 58140, Sivas, Turkey

    Burak Tüzün

  4. Department of Chemistry, Pandit Deendayal Petroleum University, Gandhinagar, 382007, India

    Tapan Kumar Pal

  5. Department of Basic Sciences, Chemistry Discipline, Institute of Infrastructure Technology Research and Management, Near Khokhara Circle, Maninagar East, Ahmedabad, Gujarat, 380026, India

    Sourav Das

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  1. Dhrubajyoti Majumdar
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CCDC 2073508 contains the supplementary crystallographic data for 1. These data can be obtained free of charge via http://www.ccdc.cam.ac.uk/conts/retrieving.html, or from the Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, UK; fax: (+ 44) 1223–336-033; or e-mail: deposit@ccdc.cam.ac.uk.

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Majumdar, D., Tüzün, B., Pal, T.K. et al. Architectural View of Flexible Aliphatic –OH Group Coordinated Hemi-Directed Pb(II)-Salen Coordination Polymer: Synthesis, Crystal Structure, Spectroscopic Insights, Supramolecular Topographies, and DFT Perspective. J Inorg Organomet Polym 32, 1159–1176 (2022). https://doi.org/10.1007/s10904-021-02194-9

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