Crystal structure, Hirshfeld surface analysis, vibrational and optical properties of organic-inorganic hybrid compound (C13H16N2)5(BiCl6)3•Cl

Abstract

A novel hybrid material (C13H16N2)5(BiCl6)3•Cl has been successfully synthesized by slow evaporation at room temperature. The compound structure was determined by single-crystal X-ray diffraction and crystallized in the triclinic space group Pī (a = 14.7757(2) Å, b = 14.7799(2) Å, c = 23.1633(4) Å, α = 89.016(2)°, β = 84.0080(10)°, γ = 74.0400(10)° and v = 4836.57(13) Å3, Z = 2) at 296 K. The crystal packing consists of three isolated [BiCl6]3- octahedral anions and an isolated chloride ion Cl− surrounded by five crystallographically independent4,4′-Diaminiumdiphenylmethane cations. The organic layers are inserted between the inorganic ones and connected with N-H…Cl and C-H…Cl hydrogen bonds to build a three dimensional network. The vibrational spectrum measured at room temperature by FT-IR spectroscopy (4000-400 cm−1) on polycrystalline samples shows the presence of organic cation. The number of 13C CP-MAS NMR lines is in full agreement with the crystallographic data. The Hirshfeld surface analysis associated with 2D fingerprint plots visualizing the significant intermolecular interactions in the crystal structure have been used to examine molecular shapes. The optical and photoluminescence properties of the compound were investigated in the solid-state at room temperature.