含芴酮的低聚物的激发态特征研究

采用量子化学计算方法和跃迁密度及电荷差分密度分析方法对含芴酮的低聚物激发态性质进行理论研究。计算得到的跃迁能和振子强度与实验数据一致。跃迁密度分析显示跃迁偶极矩的大小和方向，电荷差分密度分析揭示了分子间电荷转移的方向和结果。研究表明含芴酮的低聚物在光诱导下产生的第一激发态为分子内电荷转移激发态，而第五激发态为局域激发态。跃迁密度矩阵分析和电荷差分密度的理论分析结果易于理解含芴酮低聚物的激发态特性。

Study of excited state properties of fluorenone-containing oligomers

The electronic structure and excited state properties of the fluorenone-containing oligomers are investigated with quantum chemistry method as well as the transition and the charge difference densities. The calculated transition energies and oscillator strengths are consistent with the experimental data .The transition densities show the orientations and strength of the dipole moments and the charge difference densities reveal the orientation and results of the intramolecular charge transfer. real-space analyses indicates that the first excited state is the ICT excited and the fifth excited state is LE excited state. the theoretical results of transition and charge difference densities are valuable to understand the excited state properties of the fluorenone-containing oligomers