title: Experimental and theoretical study of three new benzothiazole-fused carbazole derivatives.
abstract: Three new D-π-A type compounds, each containing one benzothiazole ring as an electron acceptor and one N-ethylcarbazole group as electron donor, were synthesized and characterized by elemental analysis, NMR, MS and thermogravimetric analysis. The absorption and emission spectra of three compounds were experimentally determined in several solvents and were simultaneously computed using density functional theory (DFT) and time-dependent density functional theory (TDDFT). The calculated reorganization energy for hole and electron indicates that three compounds are in favor of hole transport than electron transport. The calculated absorption and emission wavelengths are well coincident with the measured data. The calculated lowest-lying absorption spectra can be mainly attributed to intramolecular charge transfer (ICT). And the calculated fluorescence spectra can be mainly described as originating from an excited state with intramolecular charge transfer (ICT) character. The results show that three compounds exhibited excellent thermal stability and high fluorescence quantum yields, indicating their potential applications as excellent optoelectronic material in optical field.
authors.affiliation: School of Chemistry and Chemical Engineering, Shanxi University, Taiyuan 030006, PR China. hepingshi@sxu.edu.cn
authors.forename: He-ping
authors.initials: HP
authors.lastname: Shi
authors.forename: Lei
authors.initials: L
authors.lastname: Xu
authors.forename: Ying
authors.initials: Y
authors.lastname: Cheng
authors.forename: Jing-yuan
authors.initials: JY
authors.lastname: He
authors.forename: Jian-xin
authors.initials: JX
authors.lastname: Dai
authors.forename: Li-wen
authors.initials: LW
authors.lastname: Xing
authors.forename: Bai-quan
authors.initials: BQ
authors.lastname: Chen
authors.forename: Li
authors.initials: L
authors.lastname: Fang
mesh_terms: D052160:Benzothiazoles / Q000737:chemistry*; D002227:Carbazoles / Q000737:chemistry*; D002623:Chemistry Techniques, Analytical; D008954:Models, Biological; D008958:Models, Molecular; D008962:Models, Theoretical; D056004:Molecular Dynamics Simulation; D011789:Quantum Theory
chemical_list: D052160:Benzothiazoles; D002227:Carbazoles; C041514:carbazole; C005465:benzothiazole