Article ID Journal Published Year Pages File Type
1237795 Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2008 4 Pages PDF
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.

Related Topics
Physical Sciences and Engineering Chemistry Analytical Chemistry
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