Citation: Guo-Jun KANG, Ke LI, Xue-Feng REN, Hong-Qu TANG. Theoretical Study on Regulation of Aniline Moiety on Non-radiative Transition of a Kind of Pt(Ⅱ) Phosphorescent Materials[J]. Chinese Journal of Inorganic Chemistry, ;2021, 37(3): 569-576. doi: 10.11862/CJIC.2021.065 shu

Theoretical Study on Regulation of Aniline Moiety on Non-radiative Transition of a Kind of Pt(Ⅱ) Phosphorescent Materials

Low Carbon Energy Institute, School of Chemical Engineering & Technology, China University of Mining and Technology, Xuzhou, Jiangsu 221008, China

Corresponding author: Xue-Feng REN,
Received Date: 23 October 2020
Revised Date: 6 January 2021

Figures(6)

A series of efficient red platinum based emitter with functionalized diphenylamine moiety (M1~M3) were designed and investigated by density functional theory (DFT) and time-dependent DFT (TD-DFT). The effect of different substituent positions on the electronic structures and optical properties were fully explored by compared with the synthesized complex. The introduction of diphenylamine moiety could effectively strengthen the π-conjugation interaction between the metal and ligand. By gradually increasing the amount of diphenylamine moiety, the intensities and the participation of metal-to-ligand charge-transfer (MLCT) for the absorption bands of M3 were enhanced, which are beneficial to collect light energy participation of metals and increase the spin-orbital coupling effect. M1~M3 exhibited red emission with the peak wavelengths at 602~630 nm. These emission spectra are mixtures of ³MLCT and ligand to ligand charge transfer (³LLCT) character. The possible non radiative process T₁ (³MLCT) → TS → triplet metal-centered ³MC (d-d) state were deeply investigated, and the results show that the possibility of the non-radiative process will decrease because the surface crossing at a minimum energy crossing point (MECP) between T₁ and S₀ state is difficult to populate when the functionalized diphenylamine moiety is useful to enhance steric hindrance.
- density functional theory,
- excited state,
- non-radiative process,
- metal-centered triplet state
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