Theoretical Studies on the Intramolecular Electron Transfer in Some Aromatic Systems

摘要

In this work, the excited states of the title compounds are calculated by using time- dependent density functional theory (TDDFT).Firstly, the variation of the sequences of intra- molecular charge local excitation (LE) and intramolecular charge transfer (CT) in the gas phase is studied by changing electron donors or acceptors.Then, the effects of Polarized Continuum Model (PCM) and Self-consistent Isodensity Polarized Continuum Model (SCI-PCM) in solvents on the calculated results are discussed.It is shown that the calculated results obtained by the PCM are in more agreement with the experimental data.Finally, the excited states of compounds in different solvents were calculated by PCM.Compared with the results obtained in gas phase, the absorption spectra of the CT state in the solvents have a larger red shift; however, the spectra for the LE state are hardly changed.