研究目的
To synthesize and characterize a new Bi(III) halide complex, (C9H13N2O2)2Bi2Cl8, including its crystal structure, vibrational and optical properties, using various experimental and computational methods.
研究成果
The novel compound (C9H13N2O2)2Bi2Cl8 was successfully synthesized and characterized. It features a 0D structure with hydrogen bonding and π-π interactions, exhibits blue luminescence, and its properties were well-supported by experimental and computational analyses. This work contributes to the understanding of hybrid bismuth halide complexes and suggests potential applications in optoelectronics.
研究不足
The study is limited to the specific compound synthesized; generalizability to other bismuth complexes may require further investigation. Computational methods did not fully reproduce experimental geometries, indicating potential limitations in functional and basis set choices.
1：Experimental Design and Method Selection:
The compound was synthesized by slow evaporation method. Structural analysis was performed using single crystal X-ray diffraction, vibrational properties by IR and Raman spectroscopy, optical properties by UV-Vis and luminescence spectroscopy, and computational studies using DFT and ab-initio methods.
2：Sample Selection and Data Sources:
The compound was synthesized from bismuth(III) nitrate pentahydrate and 1-(2-furoyl)piperazine in a 1:1 molar ratio. Data were collected from the synthesized crystals.
3：List of Experimental Equipment and Materials:
Bruker APEX II Kappa CCD diffractometer for X-ray diffraction, Perkin Elmer FT-IR 1000 spectrometer for IR, HORIBA Scientific Lab RAM HR Evolution Raman spectrometer for Raman, Perkin Elmer UV/Vis spectrophotometer Lambda35 for UV-Vis, Perkin-Elmer LS55 fluorescence spectrometer for luminescence.
4：Experimental Procedures and Operational Workflow:
Synthesis involved dissolving reagents, mixing, stirring, and slow evaporation. X-ray data collection at 150 K, IR and Raman measurements at room temperature, UV-Vis and luminescence measurements on solid samples.
5：Data Analysis Methods:
Crystal structure solved using WINGX and SHELX programs, vibrational spectra interpreted by comparison with literature, optical spectra analyzed, and DFT calculations performed using Gaussian 09.
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