A tetrachlorocobaltate(II) salt with 2-amino-5-picolinium: Synthesis, theoretical and experimental characterization

• Published in: Journal of molecular structure Vol. 1207; p. 127781
• Main Authors: Tahenti, Mariem, Gatfaoui, Sofian, Issaoui, Noureddine, Roisnel, Thierry, Marouani, Houda
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 05.05.2020; Elsevier
• Subjects: AIM; Chemical Sciences; DFT calculations; Hirshfeld surface; IR spectroscopy; X-ray diffraction; X-ray diffraction; AIM; IR spectroscopy; DFT calculations; Hirshfeld surface
• ISSN: 0022-2860; 1872-8014; 0022-2860
• DOI: 10.1016/j.molstruc.2020.127781

The novel complex, (2-amino-5-picolinium) tetrachlorocobaltate(II), (2A5PCoCl4) have been synthesized and crystallized to the monoclinic system with space group P21/c and the lattice parameters obtained are a = 8.0734 (6) Å, b = 14.6297 (11) Å, c = 15.6913 (11) Å, β = 103.034 (4) °, V = 1805.6 (2) Å3 and Z = 4. His atomic arrangement can be described as an alternation of inorganic and organic layers, [CoCl4]2- tetrahedral anions and 2-amino-5-picolinium cations are connected by bifurcated and no-bifurcated N–H⋯Cl and C–H⋯Cl hydrogen bonds. The intermolecular interactions in the crystal structure were quantified by using the three-dimensional Hirshfeld surfaces and two-dimensional fingerprint plots and interactions were analyzed by topological AIM, RDG and NBO approaches. Infrared spectrum confirms the existence of functional groups and used to gain more information of the elaborated material. The DTA/TG analyses were accomplished to inspect the thermal stability of 2A5PCoCl4. [Display omitted] •A new Co(II) complex compound, 2A5PCoCl4, was prepared at room temperature.•The atomic arrangement of the 2A5PCoCl4 shows three-dimensional network.•The optimized geometry and vibrational wavenumbers are computed using DFT(B3LYP/LANL2DZ) method.•2A5PCoCl4 was characterized by X-ray, FT-IR and DTA/TG analyses.•The intermolecular interactions were analyzed by Hirshfeld surfaces, AIM, NBO, RDG and MEP.