含氮杂环配合物的光学性质理论研究

Theoretical study on optical properties of nitrogen containing heterocyclic complexes

在密度泛函理论(DFT)的B3LYP/6-31G(d,p)水平上,对含氮杂环配合物以1,3,5-三嗪环为单体,分别加入卤素Cl,噻吩环或者对称的加入噻吩环后四种含氮杂环化合物的几何结构进行了全优化。讨论缺电子类含氮杂环配合物进行修饰后的结构,对在获得基态稳定构型的基础上,应用含时密度泛函理论(TD-DFT)计算设计化合物的电子吸收光谱,讨论了最大吸收波长和部分前线分子轨道能量,以期为同类化合物的合成提供理论依据。

Based on the density functional theory （DFT） B3LYP/6-31G （D, P） on the level of nitrogen heteroeyclie complexes with 1, 3, 5-three Thiotriazinone as monomers, respectively adding halogen C1, thiophene ring geometry or symmetric join thiophene ring after four kinds of nitrogenous heterocyclic compounds were optimized and discussed the electron deficient nitrogenous heterocyclie complexes structure was modified, based on the ground state of the stable structure, using the time-dependent density functional theory （TD-DFT） calculation of the electronic absorption spectra of compounds is discussed, the maximum absorption wavelength and frontier molecular orbital energy, in order to provide a theoretical basis for the synthesis of similar compounds.