Synthesis, crystal structure, vibrational studies, optical properties and DFT calculation of a new Bi(III) halide complex: (C9H14N3)4[Bi2Cl11] [BiCl6]•4H2O

This paper reports the synthesis, structural characterization, Infrared spectroscopy and optical properties of the new chlorobismuthate(III) hybrid compound involving discrete binuclear Bi2Cl11 and mononuclear BiCl6 anions coexisting together in the same structure with 1-(2-pyridyl)piperazine-based ligand. The compound structure was determined by single-crystal X-ray diffraction and crystallized in the triclinic space group Pi with cell parameters: a = 14.7757(2) angstrom, b = 14.7799(2) angstrom, c = 23.1633(4) angstrom, alpha = 89.016(2) degrees, beta = 84.0080(10) degrees, gamma = 74.0400(10) and v = 4836.57(13) angstrom(3), Z = 4 at 296 K. The vibrational spectrum measured at room temperature by FT-IR spectroscopy (4000-400 cm(-1)) on polycrystalline samples shows the presence of organic cation.

Automated summary

This paper reports the synthesis, structural characterization, Infrared spectroscopy and optical properties of a new chlorobismuthate(III) hybrid compound. The compound contains discrete binuclear Bi2Cl11 and mononuclear BiCl6 anions coexisting in the same structure with a 1-(2-pyridyl)piperazine-based ligand. The structure of the compound was determined by single-crystal X-ray diffraction, and the vibrational spectrum measured by FT-IR spectroscopy confirmed the presence of an organic cation at room temperature.