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 Pī with cell parameters: 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 = 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. The optical study revealed the absorption and photoluminescence properties of the compound. Theoretical studies were investigated by means of DFT and TDDFT calculations. A good agreement was found between theoretical data and experimental results. Furthermore, the intermolecular interactions were examined using Hirshfeld surfaces analysis. The thermal analysis shows that this compound is stable below 380 K.
Synthesis, crystal structure, vibrational studies, optical properties and DFT calculation of a new Bi(III) halide complex: (C9H14N3)4[Bi2Cl11][BiCl6].4H2O
Nicolo F.;Santoro A.;Bruno G.Ultimo
2022-01-01
Abstract
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 Pī with cell parameters: 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 = 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. The optical study revealed the absorption and photoluminescence properties of the compound. Theoretical studies were investigated by means of DFT and TDDFT calculations. A good agreement was found between theoretical data and experimental results. Furthermore, the intermolecular interactions were examined using Hirshfeld surfaces analysis. The thermal analysis shows that this compound is stable below 380 K.Pubblicazioni consigliate
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