鸢尾苷元和鸢尾苷的电子结构和光谱性质的含时密度泛函理论研究

采用ab initio 的HF和DFT的B3LYP方法, 对化合物鸢尾苷元和鸢尾苷基态结构进行优化, 分析了前线分子轨道特征和能级分布. 用含时密度泛函理论(TD-DFT)和半经验的ZINDO方法, 对鸢尾苷元和鸢尾苷的电子光谱进行了研究, 发现该物质主要吸收光谱源于分子内的π→π*的电子跃迁. 计算结果表明, 分子结构改变可影响化合物前线分子轨道分布和吸收光谱, 吸电子基使紫外光谱红移.

TD-DFT Studies on Electronic Structures and Spectrum Properties for Tectorigenin and Tectoridin

Tectorigenin and tectoridin were optimized by using ab initio HF and DFT B3LYP method, and the characteristics of the frontier molecular orbitals and the distribution of energy levels were analyzed. Time Depended Density Function Theory(TD-DFT) B3LYP and semi-empirical ZINDO method were employed to claculated electronic structure and spectrum properties of tectorigenin and tectoridin. It was found that the main absorption spectra originate from the π→π* electronic transition among the molecules orbitals. The change on the molecular structure can affect the distribution of the frontier molecular orbitals of the titled compounds and change absorption spectra property, and make UV spectra red shift to withdrawing electronic group. The TD-DFT and ZINDO methods can be employed for the calculation of spectra properties of the compounds.