Synthesis, crystal structure, vibrational and optical properties of a new Bi(III) halide complex: (C9H13N2O2)2Bi2Cl8

A new Bi(III) halide complex, (C9H13N2O2)2Bi2Cl8, was successfully grown by slow evaporation method. The structure of this hybrid compound was determinated by single crystal X-ray diffraction and further characterized by IR and RAMAN spectra, UV–Visible, luminescence and DFT calculations. This compound crystallizes in the monoclinic system P21/n space group with the following lattice parameters: a = 10.2036 (4), b = 9.8723 (4), c = 14.5920 (6) Å, β = 99.899 (4)°, V = 1448.01 (10) Å3 and Z = 2. The crystal structure of this compound was solved by direct methods and refined to R = 0.038 (wR = 0.079), based on 4118 unique observed reflections. The crystal structure consists of a 1-(2-furoyl)piperazinium cation and discrete (0D) anion built up of edge-sharing bioctahedra which are linked by bifurcated NH⋯Cl and NH⋯O hydrogen bonds to build up the whole molecular packing. The optical properties of this compound were studied by UV–Vis, luminescence spectroscopy and by Time Dependent Density Functional Theory studies. The vibrational properties of this compound were investigated by Infrared and Raman spectroscopy and compared with the calculated ones. The nature and amount of contacts in the crystal packing were investigated by means the Hirshfeld surfaces. Ab-initio and DFT calculations were also performed on whole compound and on reduced model: bis(μ2-chloro)-diaqua-hexachloro-di-bismuth.