Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2008-04-01

Crystal structure and photoluminescence of 7-(N,N'-diethylamino)-coumarin-3-carboxylic acid.

Hui Zhang, Tianzhi Yu, Yuling Zhao, Duowang Fan, Lili Chen, Yongqing Qiu, Long Qian, Kai Zhang, Changhui Yang

Index: Spectrochim. Acta. A. Mol. Biomol. Spectrosc. 69(4) , 1136-9, (2008)

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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.