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Unravelling the Synthetic Mimic, Spectroscopic Insights, and Supramolecular Crystal Engineering of an Innovative Heteronuclear Pb(II)-Salen Cocrystal: An Integrated DFT, QTAIM/NCI Plot, NLO, Molecular Docking/PLIP, and Antibacterial Appraisal

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Abstract

Spontaneous self-assembly in the supramolecular entity is one of the enthralling synthetic routes. It produces disparate structure crystal complexes after selecting suitable M-L combinations in the pseudohalide sense. In this attempt, a novel cocrystal is synthesized from two independent components (0D + 1D), [PbCd(L1)(SCN)2]·[PbCd(L1)(SCN)2]n (1) using a Salen (H2L1) and NaSCN, which was characterized by spectroscopic, EDX, SEM, PXRD, and X-ray crystallography. The title complex crystallizes in the triclinic space group P1 with unit cell parameters: a = 8.5733(2), b = 11.3798(2), c = 27.105(5) Å, V = 2583.95(9) Å3, and Z = 4. X-ray structure divulges the de-protonated form of [L−2], comprising Cd(II)/Pb(II) ions placed in the inner N2O2 and outer O4 compartments. The Cd(II)/Pb(II) metal ions satisfy trigonal-prismatic and square pyramidal geometries. Crystal engineering and Hirshfeld surface approaches delineate the dominant interactions, e.g., H-bonding (36.4%), C⋯H (20.8%), and S⋯H (21.1%). The unique chalcogen (ChB)/tetrel bonds observed in its solid-state architecture were authenticated by DFT using the PBo-D3/def2-TZVP level of theory. The QTAIM/NCI plot reveals the nature of these contacts. The S···S distance is 2.499(4) Å, and the C–S···S angle is close to linearity (168.8°), confirming the typical ChB. The MEP surface explores the most nucleophilic part at the N-atom belonging to the bonding of Cd-NCS (– 42 kcal/mol). HOMO–LUMO energy gap and NLO parameters provide chemical reactivity and sensitive optical information about the molecules. Meanwhile, Molecular docking was conceded based on total energy with three bacterial proteins like Staphylococcus aureus (PDB ID: 1JIJ) and pseudomonas aeruginosa (PDB ID: 3JPU), and Escherichia coli (PDB ID: 5MMN). Docking and PLIP confirmed the bioactivity of the complex. The compound was screened in vitro against two-gram + ve and two-gram -ve bacteria. The complex had lower MIC (µg/mL) values (10.1) compared to the parent ligand (32.7), implying greater antimicrobial efficiencies. The time-kill kinetics led to the bactericidal activities of the complex.

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Acknowledgements

This research has not received specific funding from any funding agency in public, commercial or not-for-profit sectors. All authors thank the Central Laboratory of Tamralipta Mahavidyalaya, Tamluk, West Bengal, India, funded by the DST-FIST Project (Level-0) under the Department of Science and Technology, Govt. from India. The corresponding author Dhrubajyoti Majumdar thanks Dr. Abdul Motin, principal of Tamralipta Mahavidyalaya, for providing the sophisticated research laboratory.

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Authors and Affiliations

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

    Dhrubajyoti Majumdar & Kalipada Bankura

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

    Dhrubajyoti Majumdar

  3. Department of Chemistry, Deva Matha College, Kuravilangadu, Kottayam, 686633, Kerala, India

    Jessica Elizabeth Philip

  4. Department of Plant and Animal Production, Sivas Vocational School, Sivas Cumhuriyet University, TR-58140, Sivas, Turkey

    Burak Tüzün

  5. Department de Quimica, Universitat de Les Illes Balears, Cra. de Valldemossa km 7.5, 07122, Palma de Mallorca, (Baleares), Spain

    A. Frontera & Rosa M. Gomila

  6. Solid State and Structural Chemistry Unit, Indian Institute of Science, Bangalore, 560 012, India

    Sourav Roy

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Contributions

DJM: was the project administrator and conceived the whole research idea, performed data curation, conceptualization, methodology, research investigation, software visualization, writing review, total draft preparation, and editing. JEP: collected the experimental data of the antibacterial study. AF, RMG, and BT: have performed DFT-based experiments. SR and KB: were involved in X-ray structure analysis of single crystals and various Graphics preparations. All manuscript authors carefully read and approved the final version before submission.

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Correspondence to Dhrubajyoti Majumdar.

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Majumdar, D., Philip, J.E., Tüzün, B. et al. Unravelling the Synthetic Mimic, Spectroscopic Insights, and Supramolecular Crystal Engineering of an Innovative Heteronuclear Pb(II)-Salen Cocrystal: An Integrated DFT, QTAIM/NCI Plot, NLO, Molecular Docking/PLIP, and Antibacterial Appraisal. J Inorg Organomet Polym 32, 4320–4339 (2022). https://doi.org/10.1007/s10904-022-02448-0

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