A promising strategy for increasing phosphorescent quantum yield: The ligand 10‐cyclic chelate of the tetradentate Pt(II) complex. (29th December 2021)

• Record Type: Journal Article
• Authors: Gao, Jiaxing; Shi, Xiaodong; Luo, Yafei; Zhang, Zelan; Wang, Yueteng; Liang, Li; He, Gang; Liu, Wei; Tang, Dianyong; Hu, Jianping
• Is Part Of: Applied organometallic chemistry. Volume 36:Number 3(2022)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2021-12-29
• Subjects: 10‐ and 11‐cyclic chelate ligands -- density functional theory -- organic light‐emitting diodes (OLEDs) -- tetradentate Pt(II) complex; Organometallic chemistry -- Periodicals; Organometallic compounds -- Periodicals; 547.05
• DOI: 10.1002/aoc.6539
• Languages: English
• ISSNs: 0268-2605

Abstract

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 (∆E(Sn − T1 )), 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 high‐performance organic light‐emitting diode (OLED) materials. Abstract : A novel tetradentate Pt(II) complex of 10‐ and 11‐cyclic chelate ligands and their photophysical properties and radiative and non‐radiative processes were investigated in detail. The results indicate that 10‐cyclic chelate are significantly better than 11‐cyclic chelate in other aspects except for the lower energy barrier of conversion to 3 MC.