Crystal structure and photoluminescence of 7-(N,N'-diethylamino)-coumarin-3-carboxylic acid.
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.
Zhang
Hui
H
Key Laboratory of Opto-Electronic Technology and Intelligent Control, Lanzhou Jiaotong University, Ministry of Education, Lanzhou 730070, China.
Yu
Tianzhi
T
Zhao
Yuling
Y
Fan
Duowang
D
Chen
Lili
L
Qiu
Yongqing
Y
Qian
Long
L
Zhang
Kai
K
Yang
Changhui
C
D003374:Coumarins / Q000737:chemistry*; D018360:Crystallography, X-Ray; D049449:Luminescence; D008956:Models, Chemical; D008958:Models, Molecular; D012996:Solutions; D013050:Spectrometry, Fluorescence; D013056:Spectrophotometry, Ultraviolet
D003374:Coumarins; D012996:Solutions; C088959:7-diethylaminocoumarin-3-carboxylic acid