Synthesis, crystal structures and photoluminescence of 7-(N,N′-diethylamino)-3-phenylcoumarin derivatives

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• 作者：Tianzhi Yu ; Jing Meng ; Peng Zhang ; Yuling Zhao ; Hui Zhang ; Duowang Fan ; Lili Chen ; Yongqing Qiu
• 关键词：Coumarin derivatives ; Crystal structures ; Photoluminescence ; DFT studies ; HOMO– ; LUMO energies
• 刊名：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
• 出版年：2010
• 出版时间：March 2010
• 年：2010
• 卷：75
• 期：3
• 页码：1036-1042
• 全文大小：1048 K

文摘

Two new coumarin derivatives, 7-(N,N′-diethylamino)-3-(4-hydroxyphenyl)-coumarin and 7-(N,N′-diethylamino)-3-(4-bromophenyl)-coumarin, were synthesized successfully. Their structures were verified by single crystal X-ray crystallography. The UV–vis absorption and fluorescence of the compounds were discussed. The compounds exhibit strong blue emission under ultraviolet light excitation. The molecular structures, the lowest energy transitions and the UV–vis spectra of 7-(N,N′-diethylamino)-3-(4-hydroxyphenyl)-coumarin and 7-(N,N′-diethylamino)-3-(4-bromophenyl)-coumarin have been studied with density functional theory (DFT) and time-dependent density functional theory (TD-DFT) at B3LYP/6-31G(d) level.