苯乙烯的密度泛函研究

Density functional study of styrene

摘要:

以苯乙烯为研究对象，采用密度泛函理论的B3LYP方法及不同基组，进行了分子结构优化。在此基础上，对其分子轨道、能级、最高占据轨道(HOMO)和最低空轨道(LUMO)、红外光谱(IR)和拉曼光谱(Raman)、核磁共振谱(NMR)、紫外-可见吸收光谱(UV-Vis)进行了模拟计算。根据能级和分子轨道计算结果，主要讨论了苯乙烯的最高占据轨道(HOMO)和最低空轨道(LUMO)的特点；将红外光谱(IR)和拉曼光谱(Raman)、核磁共振谱(NMR)、紫外-可见吸收光谱(UV-Vis)计算结果与实测值进行了对比，并对谱图数据进行了简要分析及讨论。

Abstract:

The molecule of styrene was investigated with the density functional theory (DFT), and the molecular geometries was optimized by using B3LYP method at different levels of basic sets. Based on the optimized geometries, the molecular orbitals, the energy levels, the highest occupied orbital (HOMO) and lowest unoccupied molecular orbital (LUMO), the infrared absorption spectrum (IR) and Raman scattering spectrum (Raman), the nuclear magnetic resonance (NMR), and the ultraviolet-visible absorption spectroscopy (UV-Vis) have been obtained with the density functional theory (DFT). According to the calculation results of the molecular orbitals and energy levels, the attributes of the highest occupied orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) were mainly discussed. The simulated results of the infrared absorption spectrum (IR) and Raman scattering spectrum (Raman), the nuclear magnetic resonance (NMR), and the ultraviolet-visible absorption spectroscopy (UV-Vis) were compared with the experimental data, and the spectral data were concisely analyzed and discussed.