研究目的
To synthesize and characterize the anhydrous hybrid material (C6H10N2)(ClO4)2, including its crystal structure, physicochemical properties, Hirshfeld surfaces, thermal behavior, and electronic properties such as band gap.
研究成果
The compound crystallizes in monoclinic system with hydrogen bonds and van der Waals interactions stabilizing the structure. Hirshfeld analysis shows O/H contacts are dominant. NMR and IR confirm structure. Thermal stability up to 140°C with phase transition. Low band gap of 1.53 eV indicates semiconductor potential.
研究不足
The study is limited to the specific hybrid compound; generalizability to other materials may require further investigation. DFT calculations may have approximations, and thermal analysis was only up to 420°C.
1：Experimental Design and Method Selection:
The compound was synthesized using slow evaporation method. Structural analysis was performed using X-ray diffraction, Hirshfeld surface analysis, NMR spectroscopy, IR spectroscopy, thermal analysis (TG-DTA), and DFT calculations for electronic properties.
2：Sample Selection and Data Sources:
A single crystal was selected for X-ray diffraction. The sample was prepared from 3-(aminomethyl)pyridine and perchloric acid in distilled water.
3：List of Experimental Equipment and Materials:
Bruker APEX2 CCD area-detector diffractometer, Bruker Avance-300 spectrometer, NICOLET IR 200 FT-IR spectrometer, Setaram multimodule 92 analyzer, Gaussian A-09 software, Crystal Explorer software, SHELXL-97, WINGX system, Diamond, Ortep.
4：Experimental Procedures and Operational Workflow:
Synthesis involved dissolving reactants, evaporation, and crystal isolation. X-ray data collection with MoKa radiation, structure solving with SHELXL-97. NMR and IR spectra recorded. Thermal analysis under argon atmosphere. Hirshfeld surfaces calculated. DFT calculations for NMR and HOMO-LUMO.
5：NMR and IR spectra recorded. Thermal analysis under argon atmosphere. Hirshfeld surfaces calculated. DFT calculations for NMR and HOMO-LUMO. Data Analysis Methods:
5. Data Analysis Methods: Data refined using least-squares methods. Hirshfeld surface analysis with dnorm and fingerprint plots. NMR peaks assigned via DFT. Thermal curves analyzed for stability and transitions.
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Bruker APEX2 CCD area-detector diffractometer
APEX2
Bruker
Used for X-ray diffraction data collection on a single crystal.
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Bruker Avance-300 spectrometer
Avance-300
Bruker
Used for recording 13C CP-MAS NMR spectrum.
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NICOLET IR 200 FT-IR spectrometer
IR 200
NICOLET
Used for recording infrared spectrum.
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Setaram multimodule 92 analyzer
multimodule 92
Setaram
Used for thermal analysis (TG-DTA).
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Gaussian A-09 software
A-09
Gaussian
Used for DFT calculations to determine HOMO and LUMO orbitals.
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Crystal Explorer software
Version 1.5
University of Western Australia
Used for Hirshfeld surface analysis.
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SHELXL-97
SHELXL-97
Used for structure solving and refinement in X-ray diffraction.
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WINGX system
WINGX
System of programs for crystallographic calculations.
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Diamond
Version 2.0
Used for drawing crystal structures.
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Ortep
Ortep 3
Used for drawing crystal structures.
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