Quantum chemical study on excited states and charge transfer of oxazolo[4,5-b]-pyridine derivatives

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• 作者：RongXing He (1)
  YanJie Yuan (1)
  Wei Shen (1)
  Ming Li (1) liming@swu.edu.cn
  Li Yao (2)
• 关键词：oxazolo[4 ; 5 ; b]pyridine – ; spectral properties – ; excited ; state charge transfer – ; protonation – ; DFT calculations
• 刊名：SCIENCE CHINA Chemistry
• 出版年：2012
• 出版时间：October 2012
• 年：2012
• 卷：55
• 期：10
• 页码：2186-2196
• 全文大小：946.6 KB
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• 作者单位：1. College of Chemistry and Chemical Engineering, Southwest University, Chongqing, 400715 China2. Department of Physics, Dalian Maritime University, Dalian, 116023 China
• ISSN：1869-1870

文摘

The excited-state intramolecular charge transfer of four oxazolo[4,5-b]pyridine derivatives with different electron donating and electron withdrawing groups was investigated using the time-dependent density functional theory. The vertical excitation energies and the electronic structures were explored. Their distinct properties of absorption and fluorescence spectra in solvent phase were explained according to the electronic coupling matrix elements calculated by the Mulliken-Hush theory. The substituent on the oxazolo[4,5-b]pyridines will remarkably change their spectra properties and increase the first excited-state dipole moments. The effect of protonation on the absorption and fluorescence spectra was also investigated systematically. Our study suggests that the present method is feasible to explain charge transfer excitation and predict the properties of absorption and emission spectra in the studied systems.