title: Experimental and theoretical study of two new pyrazoline derivatives based on dibenzofuran.
abstract: Two novel pyrazoline derivatives, named 2,8-bis(1,3-diphenyl-pyrazoline-5-yl)dibenzofuran (A) and 2,8-bis(1-(4-bromophenyl)-3-phenyl-pyrazoline-5-yl)dibenzofuran (B), were synthesized and characterized by elemental analysis, NMR, MS and thermogravimetric analysis. The absorption and emission spectra of them were determined by experimental methods in different polar solvents and were computed using the density functional theory (DFT) and the time-dependent density functional theory (TDDFT) at the same time. The calculated absorption and emission wavelengths are in good agreement with the experimental data. The fluorescence quantum yields and fluorescence lifetimes of them in different polar solvents were studied by means of steady state and time resolved fluorescence. The calculated reorganization energy for hole and electron indicates that the two compounds are in favor of hole transport than electron transport. The results show the two compounds present high fluorescence quantum yields and excellent thermal stability. It makes them of great interest as novel fluorescent probes and optoelectronic materials.
authors.affiliation: School of Chemistry and Chemical Engineering, Shanxi University, Taiyuan, PR China. hepingshi@sxu.edu.cn
authors.forename: He-ping
authors.initials: HP
authors.lastname: Shi
authors.forename: Jian-xin
authors.initials: JX
authors.lastname: Dai
authors.forename: Xiu-feng
authors.initials: XF
authors.lastname: Zhang
authors.forename: Lei
authors.initials: L
authors.lastname: Xu
authors.forename: Long
authors.initials: L
authors.lastname: Wang
authors.forename: Li-wen
authors.initials: LW
authors.lastname: Shi
authors.forename: Li
authors.initials: L
authors.lastname: Fang
mesh_terms: D001572:Benzofurans / Q000138:chemical synthesis / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy; D013058:Mass Spectrometry; D008956:Models, Chemical; D008958:Models, Molecular; D011720:Pyrazoles / Q000138:chemical synthesis / Q000737:chemistry*; D011789:Quantum Theory; D013818:Thermogravimetry
chemical_list: D001572:Benzofurans; D011720:Pyrazoles; C023614:dibenzofuran