理论计算系列二苯乙烯化合物的电子结构与光谱性质  

Theoretical Calculation on Electronic Structures and Spectral Properties of Stilbene Compounds

作　　者：杨明岸 李俊 YANG Ming-an;LI Jun(Department of Chemistry,Guangdong University of Education,Guangdong Guangzhou 510800,China)

机构地区：[1]广东第二师范学院化学系,广东广州510800

出　　处：《广州化工》2020年第11期109-112,共4页GuangZhou Chemical Industry

基　　金：广东第二师范学院2018年度校级教学质量与教学改革工程项目“化学教学教育案例资源库建设”(项目编号:2018znts01)的阶段性研究成果。

摘　　要：运用密度泛函理论、含时密度泛函理论方法在量子化学软件包Gaussian 03上对硝基和甲基取代的三种二苯乙烯类化合物进行了计算,分析了其优化的几何结构、前线分子轨道和电子吸收光谱,发现取代基的结构会对其光学性能产生一定的影响。研究表明,通过理论模拟得到的数值与实验测试的结果基本一致,对含有共轭结构化合物的设计、合成起到了预测和指导的作用。Using density functional theory and time-dependent density functional theory method,the three stilbene compounds substituted with nitro and methyl groups were calculated on Gaussian 03,a software package of quantum chemistry,and their optimized geometric structures,Frontal molecular orbital and electron absorption spectrum were analyzed.It was found that the structure of the substituent will have a certain effect on its optical properties.Studies showed that the values obtained through theoretical simulations were basically consistent with the results of experimental tests,played a predictive and guiding role in the design and synthesis of compounds containing conjugated structures.

关 键 词：二苯乙烯化合物 密度泛函 前线分子轨道 电子吸收光谱 

分 类 号：O641-3[理学—物理化学]