研究目的
The main purpose of this work is to take advantage of quantum mechanics to support and complement experimental data. Although, several spectral investigations were reported for Schiff base, yet none have provided any quantitative interpretation or assignments of the observed spectra, nor it relates these spectral findings to the electronic structure of Schiff base. This work will reveal an additional quantitative chemical knowledge of the formation, bioactivity, geometry and electronic properties.
研究成果
The study successfully synthesized and characterized a new Schiff base compound. Computational results provided insights into the molecular structure, electronic properties, and non-linear optical behavior of the compound. The compound exhibits potential for use in non-linear optical materials due to its high hyperpolarizability value.
研究不足
The study is limited by the computational methods and the basis set used, which may not capture all electronic effects accurately. The experimental conditions and solvent effects may also influence the results.
1：Experimental Design and Method Selection:
The study involved the synthesis of a new Schiff base by the condensation of phenazine-2,3-diamine and 2-hydroxy benzaldedye in ethanol. The structure was characterized using UV-vis, IR, 1H NMR and 13C NMR spectroscopic methods. DFT was used for understanding the molecular architecture and optoelectronic properties.
2：Sample Selection and Data Sources:
The title compound was synthesized and characterized. Computational studies were performed using Gaussian 03W program package.
3：List of Experimental Equipment and Materials:
Variomicro V2.2.0 CHN analyser for elemental analyses, Shimadzu FT-IR spectrophotometer for IR spectrum, BRUKER AVANCE III 400 MHz NMR spectrometer for 1H NMR spectra.
4：0 CHN analyser for elemental analyses, Shimadzu FT-IR spectrophotometer for IR spectrum, BRUKER AVANCE III 400 MHz NMR spectrometer for 1H NMR spectra.
Experimental Procedures and Operational Workflow:
4. Experimental Procedures and Operational Workflow: The synthesis involved refluxing phenazine-2, 3-diamine and 2-hydroxy benzaldedye in ethanol for 2 h. The product was filtered, purified, and recrystallized from ethanol.
5：Data Analysis Methods:
The synthesized compound was subjected to DFT/B3LYP method using 6-31G (d,p) basis set for optimization and further analysis including IR spectral analysis, Mulliken, MEP, and NLO effects.
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