title: Photophysical properties of copper(I) complexes containing pyrazine-fused phenanthroline ligands: a joint experimental and theoretical investigation.
abstract: Two copper(I) complexes [Cu(Pyz-Phen)2]PF6 (1) and [Cu(POP)(Pyz-Phen)]PF6 (2) (Pyz-Phen = pyrazino[2,3-f] [1, 10]phenanthroline, POP = bis[2-diphenylphosphino]-phenyl]ether) have been synthesized and characterized. The photophysical properties of these complexes in solution have been studied. The electronic absorption spectrum of complexes 1 exhibit the lowest-lying MLCT absorption band at 459 nm and high-energy ligand-based transitions at 275 nm, while that of complex 2 exhibits the MLCT/LLCT band at 400 nm and ligand π-π* band at 262 nm. In addition, both 1 and 2 show similar phosphorescence (3)MLCT/(3)LLCT emissions with maximum emission wavelengths of 569 and 572 nm, respectively. Density functional theory (DFT) and time-dependent density functional theory (TDDFT) were employed to rationalize the photophysical properties of the complexes studied. The theoretical data confirm the assignment of the experimental absorption spectra and the nature of the emitting states. Graphical Abstract Photophysical properties of copper(I) complexes containing pyrazine-fused phenanthroline ligands.
authors.affiliation: School of Chemistry and Chemical Engineering, Jiangxi Science and Technology Normal University, Fenglin Street Nanchang, Jiangxi, 330013, People's Republic of China.
authors.forename: Shengxian
authors.initials: S
authors.lastname: Xu
authors.affiliation: School of Chemistry and Chemical Engineering, Jiangxi Science and Technology Normal University, Fenglin Street Nanchang, Jiangxi, 330013, People's Republic of China.
authors.forename: Jinglan
authors.initials: J
authors.lastname: Wang
authors.affiliation: School of Chemistry and Chemical Engineering, Jiangxi Science and Technology Normal University, Fenglin Street Nanchang, Jiangxi, 330013, People's Republic of China. zhf19752003@163.com.
authors.forename: Feng
authors.initials: F
authors.lastname: Zhao
authors.affiliation: School of Chemistry and Chemical Engineering, Jiangxi Science and Technology Normal University, Fenglin Street Nanchang, Jiangxi, 330013, People's Republic of China. xiahongying85@sohu.com.
authors.forename: Hongying
authors.initials: H
authors.lastname: Xia
authors.affiliation: Key Laboratory of Guizhou High Performance Computational Chemistry, Department of Chemistry, Guizhou University, Guiyang, 550025, People's Republic of China.
authors.forename: Yibo
authors.initials: Y
authors.lastname: Wang
mesh_terms: D056831:Coordination Complexes / Q000138:chemical synthesis / Q000737:chemistry*; D003300:Copper / Q000737:chemistry*; D008024:Ligands; D008958:Models, Molecular; D010618:Phenanthrolines / Q000737:chemistry*; D011719:Pyrazines / Q000737:chemistry*; D013057:Spectrum Analysis
chemical_list: D056831:Coordination Complexes; D008024:Ligands; D010618:Phenanthrolines; D011719:Pyrazines; D003300:Copper
keywords: Copper(I) complex; Density functional theory; Emission; Photophysical; Pyrazino[2,3-f] [1, 10] phenanthroline