Wan Huaping, Li Xiangyuan, Duan Xiaohui, Zhou Lixin. Photoinduced Charge Transfer between N,N-dimethylaniline and Quinone[J]. Chinese Journal of Chemical Physics , 2004, 17(3): 259-262. doi: 10.1088/1674-0068/17/3/259-262
Citation: Wan Huaping, Li Xiangyuan, Duan Xiaohui, Zhou Lixin. Photoinduced Charge Transfer between N,N-dimethylaniline and Quinone[J]. Chinese Journal of Chemical Physics , 2004, 17(3): 259-262. doi: 10.1088/1674-0068/17/3/259-262

Photoinduced Charge Transfer between N,N-dimethylaniline and Quinone

doi: 10.1088/1674-0068/17/3/259-262
Funds:  Project supported by the Key Project of Chinese Ministry of Education(02054),Fujian Natural Science Foundation (E0210014),and the Technology Foundation of the Universities and Colleges in Fujian Province(JA02141).
  • Received Date: 2003-12-10
  • The solvent effect on the photoinduced charge transfer between N,N-dimethylaniline and quinone has been investigated. Geometries of the isolated donor and acceptor have been optimized using B3LYP/6-31G** method. Two relative stable conformers P and T of the complex have been obtained with the symmetry of Cs. Excited states of the complex have been calculated at the level of CIS/6-31+G** in the gas phase. The results indicate that the complete charge separation within the complex occurs in the third excited singlet state of P,but only partial charge transfer for the same excited state of T. At the same basis level,excited states of the complex in the solution have been investigated. Comparing the results in the solution with the gas-phase ones,the charge separation of the third excited singlet states of both conformers is found fairly well. The absorption spectrum in the solution has a large red shift.
  • 加载中
  • 加载中
通讯作者: 陈斌, bchen63@163.com
  • 1. 

    沈阳化工大学材料科学与工程学院 沈阳 110142

  1. 本站搜索
  2. 百度学术搜索
  3. 万方数据库搜索
  4. CNKI搜索

Article Metrics

Article views(1388) PDF downloads(1195) Cited by()

Proportional views
Related

Photoinduced Charge Transfer between N,N-dimethylaniline and Quinone

doi: 10.1088/1674-0068/17/3/259-262
Funds:  Project supported by the Key Project of Chinese Ministry of Education(02054),Fujian Natural Science Foundation (E0210014),and the Technology Foundation of the Universities and Colleges in Fujian Province(JA02141).

Abstract: The solvent effect on the photoinduced charge transfer between N,N-dimethylaniline and quinone has been investigated. Geometries of the isolated donor and acceptor have been optimized using B3LYP/6-31G** method. Two relative stable conformers P and T of the complex have been obtained with the symmetry of Cs. Excited states of the complex have been calculated at the level of CIS/6-31+G** in the gas phase. The results indicate that the complete charge separation within the complex occurs in the third excited singlet state of P,but only partial charge transfer for the same excited state of T. At the same basis level,excited states of the complex in the solution have been investigated. Comparing the results in the solution with the gas-phase ones,the charge separation of the third excited singlet states of both conformers is found fairly well. The absorption spectrum in the solution has a large red shift.

Wan Huaping, Li Xiangyuan, Duan Xiaohui, Zhou Lixin. Photoinduced Charge Transfer between N,N-dimethylaniline and Quinone[J]. Chinese Journal of Chemical Physics , 2004, 17(3): 259-262. doi: 10.1088/1674-0068/17/3/259-262
Citation: Wan Huaping, Li Xiangyuan, Duan Xiaohui, Zhou Lixin. Photoinduced Charge Transfer between N,N-dimethylaniline and Quinone[J]. Chinese Journal of Chemical Physics , 2004, 17(3): 259-262. doi: 10.1088/1674-0068/17/3/259-262

Catalog

    /

    DownLoad:  Full-Size Img  PowerPoint
    Return
    Return