Crystal structure and photoluminescence of 7-(N,N'-diethylamino)-coumarin-3-carboxylic acid |
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| Authors: | Zhang Hui Yu Tianzhi Zhao Yuling Fan Duowang Chen Lili Qiu Yongqing Qian Long Zhang Kai Yang Changhui |
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| Affiliation: | Key Laboratory of Opto-Electronic Technology and Intelligent Control, Lanzhou Jiaotong University, Ministry of Education, Lanzhou 730070, China. |
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| Abstract: | The structure of 7-(N,N'-diethylamino)-coumarin-3-carboxylic acid (DCCA) was verified by single crystal X-ray crystallography. The UV-vis absorption and fluorescence of DCCA were discussed. The compound exhibits strong blue emission under ultraviolet light excitation. The molecular structure of DCCA was optimized using density function theory (DFT) at B3LYP/6-31G level, showing that the optimized geometers parameters are in good agreement with experiment data. In addition, the HOMO and LUMO levels of DCCA were deduced. |
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