研究目的
To synthesize and characterize a new samarium Schiff base complex, determine its crystal structure using X-ray diffraction, and investigate its photoluminescence properties both experimentally and theoretically.
研究成果
The new samarium Schiff base complex was successfully synthesized and characterized, with its crystal structure determined to be orthorhombic. It exhibits photoluminescence properties, with emissions from the Sm3+ ion sensitized by the ligand. The complex serves as a model for future studies on lanthanide complexes with potential applications in luminescence and other properties.
研究不足
The study is limited to one specific samarium complex; generalizations to other lanthanides or conditions may require further investigation. Theoretical modeling discrepancies with experimental data (e.g., absorption spectra) indicate potential inaccuracies in computational methods. The use of specific equipment and solvents may constrain reproducibility in other labs.
1：Experimental Design and Method Selection:
The study involved synthesizing the samarium complex from a Schiff base ligand and Sm(NO3)3·6H2O in ethanol, followed by characterization using various spectroscopic and diffraction techniques to confirm structure and properties. Theoretical modeling with Sparkle/PM7 was used for photoluminescence analysis.
2：Sample Selection and Data Sources:
The complex was synthesized from analytical grade solvents and reagents, including salicylaldehyde, benzocaine, and Sm(NO3)3·6H2O. The ligand was prepared according to a literature procedure.
3：2O. The ligand was prepared according to a literature procedure. List of Experimental Equipment and Materials:
3. List of Experimental Equipment and Materials: Equipment included a Nicolet Impact 400 FTIR spectrophotometer, Cary Eclipse spectrofluorometer, Varian Cary-100 and JENWAY 6715 UV/VIS spectrophotometers, Shimadzu diffractometer for powder XRD, and Oxford Diffraction XCalibur for single crystal XRD. Materials included KBr disks, ethanol, diethyl ether, and glacial acetic acid.
4：Experimental Procedures and Operational Workflow:
The complex was synthesized by mixing ligand and Sm(NO3)3·6H2O in ethanol, allowing slow evaporation to form crystals. FTIR, UV-Vis, powder XRD, and single crystal XRD data were collected. Photoluminescence spectra were measured, and theoretical calculations were performed using LUMPAC software.
5：Data Analysis Methods:
Data were analyzed using software such as CrysAlisPro for XRD data reduction, OLEX2 and SHELXL-97 for structure solution and refinement, and LUMPAC for theoretical absorption and emission assignments. Statistical methods included anisotropic least-squares refinement.
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Cary Eclipse spectrofluorometer
Eclipse
Cary
Used to obtain photoluminescence spectra of the complex.
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Nicolet Impact 400 Fourier transform infrared spectrophotometer
Impact 400
Nicolet
Used to record FTIR spectra of the complex as KBr disks in the range 400-4000 cm?1.
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Varian Cary-100 UV/VIS spectrophotometer
Cary-100
Varian
Used to collect UV-Vis absorption data from 200 nm to 700 nm.
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JENWAY UV/VIS spectrophotometer
6715
JENWAY
Used to collect UV-Vis absorption data.
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Shimadzu diffractometer
Shimadzu
Used for powder X-ray diffraction data acquisition with CuKα radiation.
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Oxford Diffraction XCalibur X-ray source
XCalibur
Oxford Diffraction
Used for single crystal X-ray diffraction data collection with Mo radiation.
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CrysAlisPro software
Oxford Diffraction Ltd
Used for data collection, reduction, cell refinement, and analytical absorption corrections in XRD.
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OLEX2 program
Used to solve the crystal structure by direct methods.
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SHELXL-97
97
Sheldrick
Used for refinement on F2 in crystal structure analysis.
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CrystalMaker
CrystalMaker Software Ltd
Used to obtain crystallographic plots.
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LUMPAC software
Used for theoretical modeling of absorption and emission spectra.
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