研究目的
To synthesize and characterize a new organic-inorganic hybrid crystal, [Bz-4-NH2Py]2[CdBr4], and study its structural, vibrational, optical properties, and nonlinear optical (NLO) effects using DFT calculations.
研究成果
The title compound, [Bz-4-NH2Py]2[CdBr4], was successfully synthesized and characterized. It exhibits strong fluorescence emission and potential for nonlinear optical applications, as evidenced by its first hyperpolarizability being about 14.3 times that of the reference crystal KDP.
研究不足
The discrepancies between theoretical and experimental bond lengths and angles can be explained by the fact that the calculations relate to the isolated [CdBr4]2- anion and [Bz-4-NH2Py]+ cation where the intermolecular interactions with the neighboring molecules are absent, whereas the experimental results correspond to the interacting molecules in the crystal lattice.
1：Experimental Design and Method Selection
The title compound was synthesized by slow evaporation solution growth method at room temperature. Theoretical calculations were performed using density functional theory (DFT) for studying the molecular structure, intermolecular energy, UV-vis, vibrational spectra and nonlinear optical (NLO) properties.
2：Sample Selection and Data Sources
Benzyl bromide, 4-aminopyridine, CdBr2 and other reagents were purchased from commercial sources and used without further purification.
3：List of Experimental Equipment and Materials
Perkin Elmer Model 240C elemental analyzer, Thermo Fisher Nicolet iS 10 FT-IR spectrophotometer, Shimadzu UV-2500 spectrophotometer, Thermo-Fisher Nicolet NXR 9650 FT-Raman spectrometer, Rigaku-Ultima IV X-ray diffractometer, Hitachi F-7000 fluorescence spectrophotometer, Rigaku Thermo Mass Photo TG-MS analyzer.
4：Experimental Procedures and Operational Workflow
The reaction was stirred for three hours at room temperature, giving a clear colorless solution. The solution was allowed to evaporate at room temperature, and white crystals were obtained for three weeks.
5：Data Analysis Methods
The structure was solved by direct methods and refined by full-matrix least-square technique methods using SHELXS-97 computational program. All calculations were carried out using the Gaussian 09 programs.
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