研究目的
To synthesize and characterize a new organic–inorganic hybrid compound, (C5H8N3)2[CoCl4]·H2O, and study its crystal structure, vibrational properties, optical properties, and intermolecular interactions.
研究成果
A novel organic–inorganic hybrid compound (C5H8N3)2[CoCl4]·H2O was successfully synthesized and characterized. The compound exhibits semiconducting properties with a direct optical band gap at 1.67 eV. The crystal structure is stabilized by various hydrogen bonds and aromatic donor–acceptor interactions, as revealed by Hirshfeld surface analysis.
研究不足
The study is limited to the characterization of the synthesized compound and does not explore its applications or performance in specific devices or systems.
1：Experimental Design and Method Selection:
The compound was synthesized by slow evaporation at room temperature. Single-crystal X-ray diffraction was used for structural analysis. FTIR spectroscopy was employed for vibrational study. Optical properties were investigated using UV-visible spectrophotometry and photoluminescence spectroscopy. Hirshfeld surface analysis was performed to study intermolecular interactions.
2：Sample Selection and Data Sources:
The compound was synthesized from 2,6-diaminopyridine, CoCl2·6H2O, and HCl. Single crystals suitable for X-ray analysis were obtained after one week.
3：List of Experimental Equipment and Materials:
Perkin Elmer 1000 FT-IR for IR spectra, Ellice SL–164 Double BEAM UV-visible spectrophotometer for UV-visible spectra, variant E-4 EPR spectrometer for EPR spectra, Perkin-Elmer 240C analyzer for elemental analysis, Enraf–Nonius CAD4 automatic four-circle for X-ray diffraction.
4：Experimental Procedures and Operational Workflow:
The compound was synthesized by dissolving 2,6-diaminopyridine in ethanol and adding it to a mixture of CoCl2·6H2O and HCl in water. The solution was stirred for 1h and left for slow evaporation at room temperature.
5：Data Analysis Methods:
The structure was solved with direct methods using SHELXT2018/3 and refined by full-matrix least squares technique on F2 through SHELXL2018/3. Hirshfeld surface analysis was performed using Crystal Explorer program.
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