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吡唑啉化合物因其良好的荧光性能和非线性光学性质受到越来越多研究者的关注。采用精确的杂化密度泛函理论(B3LYP)方法,优化了吡唑啉化合物的分子基态和激发态几何构型,计算了吡唑啉化合物分子的振动光谱、电子吸收光谱和发射光谱。该理论研究为吡唑啉化合物分子设计、光电性能的改进以及化学反应规律的研究提供了理论参考。
Pyrazoline compounds are attracting more and more attention because of their good fluorescence properties and nonlinear optical properties. The geometries and excited states of the pyrazoline compounds were optimized by the exact hybrid density functional theory (B3LYP) method. The vibrational spectra, electron absorption spectra and emission spectra of the pyrazoline compounds were calculated. This theoretical study provides a theoretical reference for molecular design of pyrazoline compounds, improvement of photoelectric properties and study of chemical reaction rules.