Synthesis, crystal structure and photoluminescence of 3-(4-(anthracen-10-yl)phenyl)-benzo[5,6]coumarin

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• 作者：Hui Zhang ; Tianzhi Yu ; Yuling Zhao ; Duowang Fan ; Yangjun Xia ; Peng Zhang ; Yongqing Qiu ; Lili Chen
• 关键词：Coumarin derivative ; Anthracene ; Synthesis ; Crystal structure ; Photoluminescence
• 刊名：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
• 出版年：2010
• 出版时间：January 2010
• 年：2010
• 卷：75
• 期：1
• 页码：325-329
• 全文大小：651 K

文摘

A new coumarin derivative, 3-(4-(anthracen-10-yl)phenyl)-benzo[5,6]coumarin, was synthesized and characterized by FT-IR, ¹H NMR, element analysis and single crystal X-ray crystallography. The dihedral angle of benzo[5,6]coumarin ring and phenyl group is 36.15°, and the dihedral angle of phenyl group and anthracene skeleton is 89.37°. The UV–vis absorption and photoluminescence of the compound were discussed. The result shown that the compound exhibits high fluorescence quantum yield (Φ_F), large Stokes shift and green emission (508 nm). The molecular structure of the compound was optimized using density functional theory (DFT) at B3LYP/6-31G(d) level, and the HOMO and LUMO levels of the compound were deduced.