Physico-chemical characterization, Hirshfeld surface analysis and opto-electric properties of a new hybrid material: Tris (2-amino-5-chloropyridinium) hexachlorobismuthate(III)

• Published in: Journal of molecular structure 2018-12, Vol.1173, p.439-447
• Main Authors: Ouerghi, Zeineb, Roisnel, Thierry, Fezai, Ramzi, Kefi, Riadh
• Format: Article
• Language: English
• Subjects: Conductivity; Hexachlorobismuthate; Hirshfeld surface analysis; Hybrid material; X-ray diffraction
• ISSN: 0022-2860; 1872-8014
• DOI: 10.1016/j.molstruc.2018.05.084

One novel bismuth (III) hybrid compound with 2-amino-5-chloropyridine was prepared. The crystal was grown by slow evaporation method at room temperature. The structure was determined by single-crystal X-ray diffraction. It crystallizes in the triclinic space group P-1, with the following parameters: a = 7.5076(4) Å, b = 12.3682(6) Å, c = 15.1265(6) Å and α = 98.893(2)°, β = 95.779(2)°, γ = 106.459(2)° with Z = 2 and V = 1315.26(11) Å3. The structure was solved with a final R = 0.03 for 5983 independent reflections. The crystal arrangement consists of [BiCl6]3− anions surrounded by [C5H6ClN2]+cations. Complex hydrogen bonding interactions between [BiCl6]3- and organic cations through N(C)H⋯Cl hydrogen bonds form a three-dimensional network. The crystal packing is stabilized by Cl⋯Cl interactions. Hirshfeld surface calculations were conducted to investigate intermolecular interactions, associated 2D fingerprint plots and enrichment ratio, revealing the quantitatively relative contribution of these interactions in the crystal packing. Thermal behavior was characterized by TG-DSC showing the decomposition of the compound at 180 °C. Furthermore, Impedance spectroscopy study in the temperature range from 298 K to 443 K and in the frequency range between 5 and 13 MHz revealed that the temperature dependence of DC conductivity follows the Arrhenius law. Moreover, the frequency dependence of conductivity follows Jonscher's dynamical law. Nyquist plots (Z″ versus Z′) are well fitted to an equivalent circuit model which consists of a parallel combination of a bulk resistance Rb and constant phase elements CPE. [Display omitted] •The new centrosymmetric compound, [C5H6ClN2]3BiCl6, was synthesized at room temperature.•The crystal packing is ensured by N(C)H⋯Cl hydrogen bonds and vdW interactions.•The compound was examined by IR, UV–visible, fluorescence, TG-DSC, Hirshfeld surface analysis and electrical measurements.