高等学校化学学报

高等学校化学学报

• 研究论文 • 上一篇    下一篇

3-苯基-6-芳基-1,2,4-三唑并[3,4-b]-1,3,4-噻二唑的电子结构和光谱性质的含时密度泛函理论研究

李会学1, 萧泰2   

    1. 天水师范学院生化学院, 天水 741000;
    2. 西北师范大学化学化工学院, 兰州 730070
  • 收稿日期:2006-05-28 修回日期:1900-01-01 出版日期:2007-04-10 发布日期:2007-04-10
  • 通讯作者: 李会学

Study on Electronic Structures and Spectra Properties of 3-Phenly-6-aryl-1,2,4-triazolo [3,4-b]-1,3,4-thiadiazole with Time-dependent Density Functional Theory

LI Hui-Xue1*, XIAO Tai2   

    1. Biochemical College of Tianshui Normal University, Tianshui 741000, China;
    2. College of Chemical & Engineering, Northwest Normal University, Lanzhou 730070, China
  • Received:2006-05-28 Revised:1900-01-01 Online:2007-04-10 Published:2007-04-10
  • Contact: LI Hui-Xue

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被引次数

13

摘要： 对3-苯基-6-芳基-1,2,4-三唑并[3,4-b]-1,3,4-噻二唑(PATT)用量子化学密度泛函方法(DFT)在B3LYP/6-31G(d)水平上进行了几何构型的全优化, 探讨了分子电荷转移、前线轨道能量和电子光谱等性质的变化规律, 在此基础上采用含时密度泛函方法(TDDFT)计算了分子激发态的电子跃迁能. 将其与实验所得激发态的电子跃迁能结果相比, 理论计算最大相对偏差为0.071, 最小相对偏差为0.041.

关键词: 3-苯基-6-芳基-1,2,4-三唑并[3,4-b]-1,3,4-噻二唑(PATT), 电子结构, 含时密度泛函理论, 前线轨道, 电子光谱

Abstract: Theoretical studies on a series of 3-phenyl-6-aryl-1,2,4-triazolo [3,4-b]-1,3,4-thiadiazoles were carried out by using the Time-dependent Density Functional Theory(TD-DFT) at B3LYP/6-31G(d) level to obtain the optimized equilibrium structure. The effects of 6-aryl molecular charge transfer, energies of frontier molecular orbitals and the electronic absorption spectra were investigated. On this basis, the electronic transition energy of the excited state was calculated by using time-dependent density functional theory, and λmaxcalcd. was obtained. The computed results indicate that the predicted characteristics accord quite well with the available experimental ones and the relative deviation is in the range from 0.071 to 0.041.

Key words: 3-Phenyl-6-aryl-1,2,4-triazolo[3,4-b]-1,3,4-thiadiazole, Electronic structure, TD-DFT calculation, Frontier orbital, Electronic spectra

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