研究目的
Investigating the substituent effect on non-linear optical properties of bis(difluoroboron)-1,2-bis((1H-pyrrol-2-yl)methylene)hydrazine (BOPHY) derivatives through molecular simulation analyses.
研究成果
The computational analysis revealed that substituents significantly influence the non-linear optical properties of BOPHY derivatives. Compounds 5 and 6 exhibited the best NLO properties, outperforming urea. Structural planarity, electron delocalization, and solvent effects were key factors. The findings suggest these compounds are promising for NLO applications, with recommendations for future experimental validation and extension to more derivatives.
研究不足
The study is computational and relies on theoretical models, which may not fully capture experimental conditions. The scale factor for harmonic frequencies at M06-2X/6-31+G(d) level is not available, limiting direct comparison with experimental IR data. Only specific BOPHY derivatives were analyzed, and results may not generalize to other compounds. The planarity deterioration from compound 1 to 9 could affect NLO properties but was not experimentally validated.
1：Experimental Design and Method Selection:
Molecular simulations were performed using density functional theory (DFT) methods at M06-2X/6-31+G(d), wB97X-D/6-31+G(d), and CAM-B3LYP/6-31+G(d) levels in vacuo and various solvent environments. Time-dependent DFT was used for UV-VIS calculations, and conductor-like polarizable continuum model (C-PCM) was employed for solvent interactions.
2：Sample Selection and Data Sources:
Nine BOPHY derivatives (compounds 1-9) were studied, with structural data referenced from prior synthesis work by Li et al. (2016).
3：6). List of Experimental Equipment and Materials:
3. List of Experimental Equipment and Materials: Computational software including Gaussian
4：8, Gaussian09 AS64L-G09RevD.01, Chem-Bio Office, GaussSum, and VEDA 4XX were used for calculations. Experimental Procedures and Operational Workflow:
Compounds were optimized at M06-2X/6-31+G(d) level. IR spectra were calculated, and PED analyses were performed for frequencies with intensity >20 km/mol. UV-VIS spectra were computed in six solvents. MOED, contour diagrams, DOS, MEP maps, and quantum chemical descriptors were derived.
5：Data Analysis Methods:
Quantum chemical descriptors (e.g., EHOMO, ELUMO, energy gap, hyperpolarizability) were calculated using specific equations, and comparisons were made with urea as a reference. Data analysis involved regression and ranking based on descriptor values.
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