An experimental and computational study of intramolecular charge transfer: Diarylamino derivatives of 7H-benzimidazo(2,1-a)benz(d,e)isoquinolin-7-ones

作者：Jiang Wei; Tang Jinan; Qi Qi; Sun Yueming^*; Ye Hengyun; Fu Dawei

来源：Dyes and Pigments, 2009, 80(3): 279-286.

DOI：10.1016/j.dyepig.2008.07.009

• 7H-Benzimidazo(2,1-a)-benz(d,e)isoquinolin-7-ones
• Photophysical
• X-ray
• Isomer
• Charge transfer
• DFT

A novel intramolecular donor-acceptor system of four isomers consisting of 7H-benzimidazo(2,1-a)benz(d,e)isoquinolin-7-ones and diarylamine units was synthesized and characterized: the absorption and fluorescence spectra of the system in a variety of solvents were investigated. Intramolecular charge transfer was confirmed within the system by virtue of shifts in emission maximum with increasing solvent polarity; a high dipole moment for the intramolecular excited State Was calculated using the Lippert equation. Shorter lifetimes were observed in polar solvents compared with those in non-polar solvents, indicating strong dipole-dipole interactions occurred. The ground-state geometry, lowest energy transition and the UV-vis spectrum Of the system Were Studied using density functional theory and time-dependent density functional theory at B3LYP/6-31G' level, which showed that the Calculated outcomes were in good agreement with experimental data.

• 出版日期2009-3
• 单位东南大学