Elaboration of a new 4-(4-nitrophenyl)piperazin-1-ium tetrakis(thiocyanato)-cobalt hydrate: Crystal structure, optical properties, quantum computational investigation, electrical and biological study

The preparation, spectroscopic, biological, and electrical characterization, in addition to the X-ray crystal structure investigation of a novel three-dimensional compound (C₁₀H₁₄N₃O₂)₂ [Co(NCS)₄].H₂O ((NPP)₂[Co(NCS)₄].H₂O) is reported. The synthesized compound crystallizes in the Pna2₁ space group. The structure comprises layers of cobalt (II) bridged by terminally bound thiocyanate-N ligand achieving distorted MN4 tetrahedron surroundings around the metal center. The vibrational modes of the functional groups were investigated using FT-IR measurements. Hirshfeld surface (HS) analysis and electronic structures calculations reveal the excellent reactivity and intermolecular interactions in stabilizing complex. The change transfer and NLO parameters were also computed using the DFT method. The study of the optical behavior reveals a high optical property. Explorations of impedance spectroscopy on (NPP)₂[Co(NCS)₄].H₂O reveals fascinating electrical behavior which reveals that the Co complex component can be used as an electronic chip under certain conditions. The thermal analysis was used to confirm the crystal’s thermal stability. The compound’s antimicrobial activity suggested that the Cobalt complex acts as an inhibitor Agent against different types of bacteria.