Photoinduced Charge Transfer between N，N-dimethylaniline and Quinone
- Received Date: 2003-12-10
- Photoinduced charge transfer，Solvent effect，Dipole moment，Spectrum /
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.
|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|