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-ethoxyphenyl)piperazinium (1-4MPPip) tetra(isothiocyanate)cobalt monohydrate (1-4MPPip)(4)[Co(NCS)(4)](2) center dot 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) over bar. 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 center dot center dot center dot N and OW-H center dot center dot center dot O generated by the water molecules. The robustness of the crystal is also enhanced by C-H center dot center dot center dot pi and C-H center dot center dot center dot 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. (C) 2021 Elsevier B.V. All rights reserved.

Automated summary

A novel hybrid organic-inorganic molecular solid, (1-4MPPip)(4)[Co(NCS)(4)](2)·H2O, was prepared and characterized by elemental analysis, X-ray crystal structure, spectroscopic and computational studies. The crystal structure analysis reveals the arrangement of anionic layers and intermolecular interactions. The optical properties were highlighted by solid-state UV-Visible absorption spectrum analysis at room temperature.