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| Theoretical Study on Regulation of Aniline Moiety on Non-radiative Transition of a Kind of Pt(Ⅱ) Phosphorescent Materials |
| Author Name | Affiliation | E-mail | | KANG Guo-Jun | Low Carbon Energy Institute, School of Chemical Engineering & Technology, China University of Mining and Technology, Xuzhou, Jiangsu 221008, China | | | LI Ke | Low Carbon Energy Institute, School of Chemical Engineering & Technology, China University of Mining and Technology, Xuzhou, Jiangsu 221008, China | | | REN Xue-Feng | Low Carbon Energy Institute, School of Chemical Engineering & Technology, China University of Mining and Technology, Xuzhou, Jiangsu 221008, China | renxf@cumt.edu.cn | | TANG Hong-Qu | Low Carbon Energy Institute, School of Chemical Engineering & Technology, China University of Mining and Technology, Xuzhou, Jiangsu 221008, China | |
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| Abstract: 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. |
| Keywords: density functional theory excited state non-radiative process metal-centered triplet state |
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| KANG Guo-Jun,LI Ke,REN Xue-Feng,TANG Hong-Qu.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. |
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