Synthesis, structural characterization, antibacterial activity, DFT computational studies and thermal analysis of two new thiocyanate compounds based on 1-phenylpiperazine

Two hybrid materials, (HPhPip)(2)[Co(NCS)(4)] (I) and (HPhPip)(NCS).& nbsp;PhPip (II), were grown using the slow evaporation method. The characterization of both compounds was accomplished by means of different analytical techniques such as IR, TGA-DTA, and single X-ray diffraction. XRD showed that compounds (I) and (II) crystallized into triclinic and noncentrosymmetric orthorhombic systems, respectively. In Compound (I), the Co(II) ion is surrounded by four NCS-anions and shows a distorted tetrahedral coordination geometry. Crystal packing analysis indicates that the [Co(NCS)(4)](2) -anion and 1-phenylpiperazinium cation are linked together through N-H...S to form a graph set. Compound (II) presents an interesting 3-D network via N-H...N, C-H...S, and C-H...pi intermolecular interactions between HPhPip(+), NCS-, and PhPip, consolidating the stacking of the crystal. FT-IR was used to explore the modes of vibration of the different functional groups present in two compounds. A theoretical investigation has also been performed via DFT on the molecular structure of compounds, allowing the determination of the Mulliken charge distribution, the Molecular Electrostatic Potential maps, and the HOMO-LUMO diagrams. The Hirshfeld surface, two-dimensional fingerprint plots and enrichment ratio were investigated to indicate the important role of intermolecular interactions. The robust thermal stability of the two crystals was ensured by thermogravimetric-differential thermal analysis. Finally, the bacterial potency of two compounds has been surveyed. (C)& nbsp;2022 Elsevier B.V. All rights reserved.