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 P21/n space group through the lattice parameters a = 15.2645 (12) Å, b = 10.0843 (7) Å, c = 17.4450 (13) Å, β = 95.957 (3)° and Z = 4. The crystal arrangement shows inorganic entities of [CoCl4]2− and chloride spreading in (10 1-) plane which are connected to cyclohexylammonium cations via N(C)–H…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.