A promising strategy for increasing phosphorescent quantum yield: The ligand 10‐cyclic chelate of the tetradentate Pt(II) complex

Abstract

In this paper, the density functional theory (DFT) and time-dependent density functional theory (TD-DFT) were used to deeply investigate the photophysical properties and radiative and non-radiative processes of tetradentate Pt(II) complexes with 10-and 11-cyclic chelate ligands. According to the calculated results, the cyclization of ligand can distinctly influence on the emission wavelengths of complexes. In addition, due to the larger spin density, spin-orbit coupling (SOC) matrix element, and smaller metal-centered d-d excited states ( 3 MC) character, singlet-triplet splitting energy (ΔE(S n À T 1 )), the radiation rate constant (k r = 5.9E + 04) of the 10-cyclic chelate ligand complex is significantly higher than that of the 11-cyclic chelate ligand complex (k r = 1.9E + 04). In the case of temperature-dependent non-radiative process, compared with 11-cyclic chelate ligand complex, 10-cyclic chelate ligand complex should possess the larger non-radiative rate because of the lower energy barrier from the excited state to 3 MC. What's more, the 10-cyclic chelate ligand complex has small Huang-Rhys factor, which suggests that the 10-cyclic chelate ligand complex has better rigidity and color purity. This investigation could provide some useful information for designing the highperformance organic light-emitting diode (OLED) materials. K E Y W O R D S 10-and 11-cyclic chelate ligands, density functional theory, organic light-emitting diodes (OLEDs), tetradentate Pt(II) complex Jianping Hu and Dianyong Tang contributed equally to this work.

Theoretical Study on the Hydrogenolysis of Polyurethanes to Improve the Catalytic Activities

“…According to the analysis of the low activities of Fe and Mn catalysts, if the ligand dissociation is inhibited, high stabilities and activities would be obtained for the Fe and Mn catalysts in the CRM reactions. Then, we turn to the tetradentate cyclic PNPN ligand that is difficult to be dissociated due to the cyclization effect, , and the Fe and Mn catalysts supported by cyclic PNPN ligands ( G1 and H1 in Figure ) with the bifunctional H–M–N–H moieties are designed. The computation suggests that the PNPN ligands are difficult to dissociate, as shown in Figure S11 in the SI.…”