吡唑啉化合物电子结构和光谱性质的量子理论研究

Theoretical study on electronic structures and spectroscopic properties of pyrazoline derivatives

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。

Great attention was naturally paid to the pyrazoline derivatives because of the combination of well suited fluorescent properties and excellent nonlinear optical properties.The hybrid density functional theory（B3LYP） method associated with Gaussian basis sets was used to optimize structure of pyrazoline derivatives molecules in the excited state and in the ground state.Furthermore,the vibration spectrum,electronic absorption spectrum and emission spectrum were calculated.The present study provided theoretical supporting for molecular design,improvement in photoelectric properties and the mechanism of the reactions of pyrazoline derivatives.