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

Abstract 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 and computational studies. The crystal structural analysis reveals that the solid crystallizes in the triclinic space group P 1 ¯ . The [Co(NCS)4]2− anions are arranged in pairs along the c-axis direction to form anionic layers parallel to the (a,c) plane. Intermolecular interactions were investigated by Hirshfeld surfaces and contact enrichment tools. The organic entities are grouped into dimers through weak interactions OW-H…N and OW-H…O generated by the water molecules. The robustness of the crystal is also enhanced by C-H…π and C-H…S intermolecular interactions. Mulliken charge distribution, molecular electrostatic potential (MEP) maps and HOMO and LUMO energy gaps have been computed. The vibrational absorption bands were identified by infrared spectroscopy. The solid-state UV-Visible absorption spectrum of the title compound was obtained at room temperature in order to spotlight the optical properties.