研究目的
Investigating the spectral features and quantum chemical computations of a novel biologically active heterocyclic compound 2MEFPBA dye, including ground and excited state dipole moments, molecular structure, FMO, NBO analysis, and NLO properties.
研究成果
The excited state dipole moment is greater than the ground state for 2MEFPBA, indicating charge transfer and potential for NLO applications. The compound shows good chemical stability with a high HOMO-LUMO gap. NBO analysis confirms intramolecular charge transfer, supporting experimental findings.
研究不足
Theoretical calculations assume gas phase and exclude solute-solvent interactions, leading to discrepancies with experimental results. Solvatochromic methods do not account for specific interactions like hydrogen bonding.
1：Experimental Design and Method Selection:
The study uses solvatochromic methods (Lippert's, Bakhshiev's, Kawski-Chamma-Viallet's equations) to determine dipole moments and DFT/B3LYP/6-31++g(d,p) for quantum chemical computations.
2：Sample Selection and Data Sources:
The compound 2MEFPBA was synthesized in the laboratory, and solvents (DMF, heptane, cyclohexane, DMSO, acetonitrile, toluene, butanol, methanol, ethanol, 1-4 dioxane) were obtained from S-D-Fine Chemicals Ltd., India.
3：List of Experimental Equipment and Materials:
Labomed UV 3600 spectrophotometer for absorption spectra, Hitachi F-2700 FL Spectrofluorimeter for fluorescence spectra, standard Quartz cuvette, Gaussian 16W and Gaussian 9W software for computations.
4：Experimental Procedures and Operational Workflow:
Absorption and fluorescence spectra were recorded with 1 × 10^-5 M concentration in various solvents at room temperature; quantum computations were performed in the gas phase.
5：Data Analysis Methods:
Linear regression for solvatochromic plots, DFT calculations for molecular properties, and NBO analysis using NBO 5.0.
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