Modulation of the spectral properties of 4-aminophthalimide clusters formed with water molecules by

• 作 者: Da-PengYang;
• 机 构: State Key Laboratory of Molecular Reaction Dynamics,dalian Institute of Chemical Physics,Chinese Aca
• 出 处: 2013年第十三届全国化学动力学会议
• 发表日期: 2013年期

　　TD-DFT (IEFPCM-B3LYP/6-311++G(d,p)) calculations have been performed to investigate the relationship between the absorption and fluorescence spectra of 4-aminophthalimide (4AP) and the formation of different types and numbers of hydrogen bonds in water solution,especially to study the effects of hydrogen bond formation and weakening upon photoexcitation on the red- and blue-shifts of the spectral peaks.