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