Single crystal investigations, hirshfeld surface analysis, DFT studies, Molecular docking and Physico-Chemical characterization of a Cu(II) dimethylpiperazinium salt

Abstract

A novel centrosymmetric hybrid organic-inorganic material (1,4-dimethylpiperazine tetrachlorocuprate (II)) has been prepared and analyzed using single crystal X-ray diffraction, spectroscopic studies, photoluminescence properties, DFT studies and Hirshfeld surface analyses. The single crystal X-ray analysis indicates that the compound crystallizes in the P21/c monoclinic space group. The N–H···Cl hydrogen bonds are alternately connected by organic cations [C6H16N2]2+ and inorganic moieties [CuCl4]2-. The Hirshfeld surfaces investigated the nature and quantity of different interactions and their role in crystal packing. Infrared and Hirshfeld measurements were performed to confirm the results obtained by X-ray diffraction. In addition, optical measurements were used to investigate the IR and photoluminescence properties. The di-electrical investigations show interesting electrical behavior of the compound. In addition, an insilico investigation using molecular docking of the compound against SARS-CoV-2 variation (B.1.1.529) was also conducted to better understand the non-covalent interaction of cuprate(II) complexes with active amino acids in the SARS-CoV-2 spike proteins. These studies were supported by drug-likeness and absorption, distribution, metabolism, and excretion (ADME) analyses.