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  

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

作　　者：乌垠[1] 王金凤[2] 滕云雷[3] 孟祥颖[1] 鲍永利[1] 薄华本[2] 李玉新[1] 

机构地区：[1]东北师范大学国家教育部农业与医药基因工程研究中心 [2]东北师范大学遗传与细胞研究所 [3]东北师范大学化学学院功能材料化学研究所,长春130024

出　　处：《高等学校化学学报》2006年第11期2164-2167,共4页Chemical Journal of Chinese Universities

基　　金：国家高技术研究发展计划项目(批准号:2004AA2Z3782);国家自然科学基金(批准号:30472169);国家中医药管理局项目(批准号:04-05ZP21);吉林省管理局项目(批准号:2004-114);吉林省科技厅项目(批准号:20020638);吉林省科技厅重大项目(批准号:20020502)资助

摘　　要：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.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） B3 LYP 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.

关 键 词：鸢尾苷元 鸢尾苷 TD—DFT ZINDO 吸收光谱 

分 类 号：O641[理学—物理化学]