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Theoretical Exploration on Phosphorescent Pt(II) Complexes with 2,2’-bipyridine Ligand: Influence of Isotope Effect and Ligand Modification on OLED Quantum Yield
  • Yuhui Wu,
  • Tian Sun
Yuhui Wu
Changchun University of Science and Technology

Corresponding Author:[email protected]

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Tian Sun
Changchun University of Science and Technology
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In order to explore the influence of isotope effect and ligand modification on the quantum yield of OLED, three classes Pt(II) complexes with 2,2’-bipyridine ligand have been investigated by using density functional theory (DFT) and time-dependent density functional theory (TD-DFT). The explored Pt(II) complexes, class 1 included Pt(RC≡CBpyC≡CR)(C≡CBpy)2, (R = trimethylsilyl,1a or H, 1b, C≡CBpyC≡C = 5,5-bis(ethynyl)-2,2-bipyridine, C≡CBpy corresponds to bipyridineacetylene) and Pt(Bpy)(C≡CBpy)2 (Bpy = bipyridine, 1c); class 2, Pt(Bpy)(C≡CPy)2 (C≡CPy = pyridineacetylene, 2a) , Pt(Bpy)(C≡CPh)2 (C≡CPh =phenylethynyl, 2b), Pt(dbBpy)(C≡CPh)2(dbBpy = 4,4’-di-tert-butyl-2,2’-bipyridine, 2c); and class 3, Pt(Bpy)(Tda) (Tda = tolan-2,2’-diacetylide, 3a), Pt(dbBpy)(Tda) (3b), Pt(3,3’,4,4’-OH-Bpy)(Tda) (3c). The calculation results reveal that the heavy isotope effect effectively reduces the overall vibration frequency of these complexes, and in turn decreases the non-radiative decay rate κnr, which lead to the promotion of phosphorescent quantum yield ϕem. Theoretical studies also reveal the influence of ligand modification on the phosphorescence quantum yields of OLED, and a new Pt(II) complex 3c was designed based on the theoretical study.
13 Jul 2020Submitted to International Journal of Quantum Chemistry
13 Jul 2020Assigned to Editor
13 Jul 2020Submission Checks Completed
21 Jul 2020Reviewer(s) Assigned
Feb 2021Published in Computational and Theoretical Chemistry volume 1196 on pages 113124. 10.1016/j.comptc.2020.113124