Shengxian Xu

Four-coordinate N-heterocyclic carbene (NHC) copper(I) complexes with brightly luminescence properties

Abstract Three four-coordinate N-heterocyclic carbene (NHC) copper(I) complexes, [Cu(Py-Im)(POP)](PF6) (P1), [Cu(Py-BenIm)(POP)](PF6) (P2), and [Cu(Py-c-BenIm)(POP)](PF6) (P3) (Py-Im = 3-methyl-1-(pyridin-2-yl)-1H-imidazolylidene, Py-BenIm = 3-methyl-1-(pyridin-2-yl)-1H-benzo[d]imidazolylidene, Py-c-BenIm = 3-methyl-1-(pyridin-2-ylmethyl)-1H-benzo[d]imidazolylidene, POP = bis([2-diphenylphosphino]-phenyl)ether), have been synthesized without transmetalation of the NHC–Ag(I) complex for the first time. The photophysical properties of the resultant NHC–Cu(I) complexes have been systematically investigated via spectroscopic methods. All complexes exhibit good photoluminescence properties with long excited-state lifetimes and moderate quantum yields. Density functional theory and time dependent density functional theory calculations were employed to rationalize the photophysical properties of the NHC–Cu(I) complexes.

Computational prediction for emission energy of iridium (III) complexes based on TDDFT calculations using exchange-correlation functionals containing various HF exchange percentages.

AbstractThe accurate prediction for the emission energies of the phosphorescent Ir (III) complexes is very useful for the realizing of full-color displays and large-area solid-state lighting in OLED fields. Quantum chemistry calculations based on TDDFT methods are most widely used to directly compute the triplet vertical excitation energies, yet sometimes the universality of these calculations can be limited because of the lack of experimental data for the relative family of structural analogues. In this letter, 16 literature emission energies at low temperature are linearly correlated with their theoretical values computed by TDDFT using exchange-correlation functionals containing various HF exchange percentage with the relation of Eexpem = 1.2Ēcalcem. The relation is proven to be robust across a wide range of structures for Ir (III) complexes. These theoretical studies should be expected to provide some guides for the design and synthesis of efficient emitting materials. Graphical AbstractIridium (III) complexes

Experimental and theoretical investigations on spectroscopic properties of the imidazole-fused phenanthroline and its derivatives

Two phenanthroline derivatives, 1H-imidazo[4,5-f][1,10]phenanthroline (imPhen) and 2-(9H-fluoren-2-yl)-1H-imidazo[4,5-f][1,10]phenanthroline (Flu-imPhen), have been synthesized and characterized and the corresponding absorption and emission spectroscopic properties have been studied in CH2Cl2 solution. The imPhen exhibits the main two absorption bands at 282 nm and 229 nm and these bands are assigned as the typical π→π*(Phen) state. In addition, the weak absorption bands at 313 nm associated with a shoulder near 302 nm were assigned to the π→π*(Phen) state with partial charge transfer (CT) character. A similar absorption spectra are observed in the case of the Flu-imPhen in the region of 200-300 nm, while the region of 300-400 nm of the spectra are dominated by the characteristic π→π* transition of the fluorene moiety. imPhen shows the typical ligand-centered (1)π→π* emission, while Flu-imPhen emits from the mixed (1)π→π*/CT states. Density functional theory (DFT) and time-dependent density functional theory (TDDFT) were employed to rationalize the photophysical properties of these ligands studied. The theoretical data confirm the assignment of the experimental absorption spectra and the nature of the emitting states.