A new Cu-halide organic-inorganic hybrid compound's synthesis, single-crystal X-ray diffraction, vibrational investigations, optical characteristics, and DFT calculation: (C12H20N2)CuCl4

Through gradual evaporation at room temperature, single crystals of a novel Cu(II) halide complex (C12H20N2) CuCl4 (symbolized by 1PEPCu) were formed. Physical-chemical techniques such as X-ray diffraction, IR and Raman spectroscopy, UV-visible absorption, luminescence, and thermal analysis were used to identify this substance. CuCl42-anions and 1-2-phenylethylpiperazine-1,4-diium dications make up the crystal structure. Hydrogen bonds kept these components together, and van der Waals interactions also helped. To determine the relative significance of intermolecular interactions, Hirshfeld surfaces were used to explore the interactions between molecules. The presence of the vibrational functional groups of organic and inorganic substances is confirmed by the IR and Raman spectroscopy investigations. In addition, calculations using Density Functional Theory (DFT) have been carried out to precisely infer the experimental finding, and excellent agreement has been obtained. At room temperature, the UV-visible absorption and luminescence spectroscopies were investigated. The thermal behavior was investigated using TGA and DTA analyses. A molecular docking study suggests that 1PEPCu may have an inhibitory effect on coronavirus proteins (COVID-19 and SARS-CoV2).

Automated summary

Single crystals of a novel Cu(II) halide complex (C12H20N2)CuCl4 (1PEPCu) were synthesized through gradual evaporation at room temperature. Various physical-chemical techniques were used to identify the substance, including X-ray diffraction, spectroscopy, and thermal analysis. The crystal structure consists of CuCl42- anions and 1-2-phenylethylpiperazine-1,4-diium dications held together by hydrogen bonds and van der Waals interactions. The study also investigated the interactions between molecules using Hirshfeld surfaces.