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 [C 8 H 11 BrN] 3 BiCl 6 . 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 13 C 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 P2 1 2 1 2 1 ) with crystallographic parameters: a  = 9.2820(3) A, b  = 13.7960(5) A, c  = 27.4298(12) A, v  = 3512.5(2) A 3 with Z  = 4. The Crystal structure composed of discrete [BiCl 6 ] 3- anions surrounded by three [C 8 H 11 BrN] + 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. 13 C 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.