Structural characterization, Hirshfeld surface analysis, vibrational (FT-IR and Raman) and optical properties of the tris (4-Bromo-N, N-dimethylanilinium) hexachlorobismuthate (III)

Abstract

A novel interesting hybrid organic-inorganic compound with the formula [C8H11BrN]3BiCl6. Tris(4-Bromo-N, N-dimethylanilinium) hexachlorobismuthate (III) was grown by the slow evaporation technique at ambient temperature. It is structurally characterized by vibrational spectroscopy, Hirshfeld surface analyses, Solid state 13C NMR, UV-Visible absorption and photoluminescence measurements. A preliminary single crystal X-ray diffraction study revealed that the title compound crystallizes in the non-centrosymmetric (space group P212121) with crystallographic parameters: a = 9.2820(3) Å,b = 13.7960(5) Å, c = 27.4298(12) Å, v = 3512.5(2) Å3 with Z = 4. The Crystal structure composed of discrete [BiCl6]3- anions surrounded by three [C8H11BrN]+cations, which are connected via N-H⋯Cl and C-H⋯Cl hydrogen bonds arranged in a three dimensional network. The Hirshfeld surface analysis associated with 2D fingerprint plots were used to visualize and explore the significant intermolecular interactions in the crystal structure quantitatively.13C Nuclear Magnetic Resonance (NMR) spectrum is in agreement with the X-ray structure. Furthermore, the optical absorption and photoluminescence measurements, exhibit a strong purple photoluminescence emission located at 2.92 eV and observed at room temperature.