Syntheses and spectroscopic properties of substituted diazaborepins with large stokes shift |
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| Authors: | Tingting Zhang Yujiao Li Jiaying Yan Ying Liang Binbin Xu Kaibo Zheng Nuonuo Zhang |
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| Affiliation: | 1. College of Materials and Chemical Engineering, Key Laboratory of Inorganic Nonmetallic Crystalline and Energy Conversion Materials, China Three Gorges University, Hubei, Yichang, 443002, PR China;2. State Key Laboratory of Coordination Chemistry, Nanjing University, Jiangsu, Nanjing, 210093, PR China |
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| Abstract: | The substituted diazaborepins (DABs) with halogen (Cl, Br), methoxyl and ethyl ester group on the fifth position of indole unit have large stokes shift, high fluorescence quantum yields and would be used in biomedicine. Their absorption and emission properties were studied in different solvents. Electron-withdrawing group tended to a bathochromic shift of the absorption and fluorescence probably due to its D-π-A structure. Solvatochromic effects were also studied based on Lippert-Mataga equation. DAB-5 with ethyl ester group exhibits more pronounced fluorescence solvatochromic effects than DAB-3 with Br group. The energy gap and simulated stick spectra of DABs based on Density Functional Theory (DFT) and Time-dependent Density Functional Theory (TD-DFT) calculation was obtained. |
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| Keywords: | Diazaborepin Seven-membered ring Solvatochromic effects Photophysical properties |
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