title: Synthesis, crystal structure and photoluminescence of 3-(4-(anthracen-10-yl)phenyl)-benzo[5,6]coumarin.
abstract: A new coumarin derivative, 3-(4-(anthracen-10-yl)phenyl)-benzo[5,6]coumarin, was synthesized and characterized by FT-IR, (1)H NMR, element analysis and single crystal X-ray crystallography. The dihedral angle of benzo[5,6]coumarin ring and phenyl group is 36.15 degrees, and the dihedral angle of phenyl group and anthracene skeleton is 89.37 degrees. The UV-vis absorption and photoluminescence of the compound were discussed. The result shown that the compound exhibits high fluorescence quantum yield (Phi(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.
authors.affiliation: Key Laboratory of Opto-Electronic Technology and Intelligent Control (Lanzhou Jiaotong University), Ministry of Education, Lanzhou, Gansu, 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: Yangjun
authors.initials: Y
authors.lastname: Xia
authors.forename: Peng
authors.initials: P
authors.lastname: Zhang
authors.forename: Yongqing
authors.initials: Y
authors.lastname: Qiu
authors.forename: Lili
authors.initials: L
authors.lastname: Chen
mesh_terms: D003374:Coumarins / Q000138:chemical synthesis / Q000737:chemistry*; D018360:Crystallography, X-Ray; D049449:Luminescence; D008958:Models, Molecular; D015394:Molecular Structure; D019906:Nuclear Magnetic Resonance, Biomolecular; D013050:Spectrometry, Fluorescence; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared
chemical_list: D003374:Coumarins; C030123:coumarin