Self-assembly of a new cobalt complex, (C6H14N2)3[CoCl4]Cl: Synthesis, empirical and DFT calculations

The aim of this work is the preparation and the crystallization of new organic-inorganic hybrid compound including cyclohexylamine and [CoCl4](2-), (C6H14N2)(3)[CoCl4]Cl. Our compound has been studied by single-crystal X-ray diffraction (XRD), IR and TG-DTA examination. The XRD investigation allows to structurally distinguish our material by its monoclinic system and P2(1)/n space group through the lattice parameters a = 15.2645 (12) angstrom, b = 10.0843 (7) angstrom, c = 17.4450 (13) angstrom, beta = 95.957 (3)degrees and Z = 4. The crystal arrangement shows inorganic entities of [CoCl4](2-) and chloride spreading in (10 (1) over bar) plane which are connected to cyclohexylammonium cations via N(C)-H center dot center dot center dot Cl H-bonds. The experimental studies on the compound have been accompanied computationally by DFT calculations via the B3LYP functional. The intermolecular interactions using were quantitatively studied by 3D-HS coupled with two dimensional fingerprint (2D-FP) plots and analyzed by the RDG and AIM approaches. The electron localization function (ELF) investigation was performed to explain the chemical structure of (C6H14N2)(3)[CoCl4]Cl. (C) 2021 The Author(s). Published by Elsevier B.V. on behalf of King Saud University.

Automated summary

The aim of this work is to prepare and crystallize a new organic-inorganic hybrid compound, (C6H14N2)3[CoCl4]Cl, which includes cyclohexylamine and [CoCl4](2-). The compound was characterized by single-crystal X-ray diffraction, infrared spectroscopy, and thermogravimetric-differential thermal analysis. The crystal structure analysis revealed a monoclinic system and P2(1)/n space group, with the inorganic entities of [CoCl4](2-) and chloride ions connected to cyclohexylammonium cations via N(C)-H...Cl hydrogen bonds.