Synthesis and Structural Studies of a New Complex of Di[hexabromobismuthate (III)] 2,5-Propylaminepyrazinium [C 10 H 28 N 4 ]Bi 2 Br 10

A new organic-inorganic hybrid material, [C₁₀H₂₈N₄]Bi₂Br₁₀, has been synthesized and characterized. The compound crystallizes in monoclinic P21/c space group with a = 11.410(4) Å, b = 11.284(4) Å, c = 12.599(3) Å, β = 115.93(2)°, and V = 1458.8(8) ų. The structure consists of discrete dinuclear [Bi2Br10]4− anions and [C₁₀H₂₈N₄]⁴⁺ cations. It consists of a 0-D anion built up of edge-sharing bioctahedron. The crystal net contains N-H⋅⋅⋅ Br hydrogen bonds. The differential scanning calorimetry (DSC) reveals an irreversible phase transition at −17°C. The frontier molecular orbital and the energy gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) calculation allow the classification of the material as an insulator.