Synthesis, crystal structure, computational studies and spectroscopic characterization of a hybrid material self-assembly from tetra(isothiocyanate)cobalt(II) anion and 1-(4-methoxyphenyl)piperazinium

A novel hybrid organic-inorganic molecular solid, 1-(4-methoxyphenyl)piperazinium (1–4MPPip) tetra(isothiocyanate)cobalt monohydrate (1–4MPPip)4[Co(NCS)4]2•H2O (I), was prepared using a slow evaporation growth technique at room temperature and characterized by elemental analysis, X-ray crystal structure, spectroscopic computational studies. The structural analysis reveals that the solid crystallizes in triclinic space group P1¯. [Co(NCS)4]2? anions are arranged pairs along c-axis direction to form anionic layers parallel (a,c) plane. Intermolecular interactions were investigated Hirshfeld surfaces contact enrichment tools. organic entities grouped into dimers through weak OW-H…N OW-H…O generated water molecules. robustness of is also enhanced CH…? CH…S intermolecular interactions. Mulliken charge distribution, electrostatic potential (MEP) maps HOMO LUMO energy gaps have been computed. vibrational absorption bands identified infrared spectroscopy. solid-state UV-Visible spectrum title compound obtained order spotlight optical properties.